 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer03_STD_M11_def2SVPD.in
 Output=11_L-cysteine_conformer03_STD_M11_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_def2SVPD/Gau-100955.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=    100957.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer03_STD_M11_def2SVPD
 ----------------------------------------------------------------------
 #P M11/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA Gu
 ess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-64,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 21:37:28 2021, MaxMem=  5368709120 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer03_STD_M11_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.845083000000     -0.629592000000     -0.368271000000
  S                                                -2.550001000000     -0.095448000000      0.006088000000
  C                                                 0.226047000000      0.230257000000      0.301697000000
  N                                                 0.230514000000      1.644976000000     -0.071029000000
  C                                                 1.626082000000     -0.372622000000      0.070101000000
  O                                                 1.833639000000     -1.553873000000      0.022374000000
  O                                                 2.594384000000      0.543967000000     -0.033960000000
  H                                                 0.080049000000      0.184070000000      1.385128000000
  H                                                -0.754916000000     -0.556797000000     -1.454089000000
  H                                                -0.711209000000     -1.674807000000     -0.104070000000
  H                                                 2.140357000000      1.414613000000      0.015206000000
  H                                                 0.043667000000      1.756367000000     -1.062669000000
  H                                                -0.495184000000      2.149627000000      0.421558000000
  H                                                -2.582802000000     -0.549740000000      1.270248000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 21:37:28 2021, MaxMem=  5368709120 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.825431   0.000000
     3  C    1.528240   2.810678   0.000000
     4  N    2.533559   3.281202   1.463002   0.000000
     5  C    2.522867   4.185761   1.541816   2.457281   0.000000
     6  O    2.860498   4.619910   2.417745   3.579297   1.200297
     7  O    3.649512   5.184125   2.412488   2.607964   1.337375
     8  H    2.142971   2.982791   1.094199   2.068158   2.104619
     9  H    1.091984   2.359511   2.159752   2.780599   2.833060
    10  H    1.086370   2.426451   2.161565   3.450926   2.681222
    11  H    3.638500   4.927456   2.269220   1.925618   1.860565
    12  H    2.639103   3.361335   2.055181   1.015219   2.884406
    13  H    2.910381   3.071685   2.053904   1.011905   3.314367
    14  H    2.389726   1.343710   3.071827   3.811896   4.380232
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232227   0.000000
     8  H    2.820039   2.909505   0.000000
     9  H    3.142407   3.800823   3.050771   0.000000
    10  H    2.550856   3.981811   2.509825   1.753399   0.000000
    11  H    2.984298   0.983149   2.763294   3.798406   4.205969
    12  H    3.916504   3.005713   2.909493   2.478240   3.641662
    13  H    4.393026   3.511562   2.263355   3.303066   3.866426
    14  H    4.697917   5.449808   2.764498   3.280736   2.580191
                   11         12         13         14
    11  H    0.000000
    12  H    2.382167   0.000000
    13  H    2.766124   1.627250   0.000000
    14  H    5.267072   4.202258   3.516391   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.08D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5284471           1.1655463           0.9618237
 Leave Link  202 at Thu Aug 12 21:37:28 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       374.2313020602 Hartrees.
 IExCor= 5042 DFT=T Ex+Corr=M11 ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 HFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.428000 cShort=  0.000000 cLong=  0.572000
 DFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Aug 12 21:37:29 2021, MaxMem=  5368709120 cpu:               4.5 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  6.31D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 21:37:29 2021, MaxMem=  5368709120 cpu:               2.7 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 21:37:30 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer03_STD_M11_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 21:37:30 2021, MaxMem=  5368709120 cpu:               1.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.405435887064    
 DIIS: error= 4.93D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.405435887064     IErMin= 1 ErrMin= 4.93D-03
 ErrMax= 4.93D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.83D-02
 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.423 Goal=   None    Shift=    0.000
 GapD=    0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.66D-03 MaxDP=1.49D-01              OVMax= 2.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.65D-03    CP:  9.90D-01
 E= -721.423370071097     Delta-E=       -0.017934184033 Rises=F Damp=F
 DIIS: error= 1.52D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.423370071097     IErMin= 2 ErrMin= 1.52D-03
 ErrMax= 1.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-04 BMatP= 1.83D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02
 Coeff-Com:  0.145D-01 0.986D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.143D-01 0.986D+00
 Gap=     0.395 Goal=   None    Shift=    0.000
 RMSDP=9.80D-04 MaxDP=2.78D-02 DE=-1.79D-02 OVMax= 8.20D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.27D-04    CP:  9.86D-01  1.14D+00
 E= -721.424226913364     Delta-E=       -0.000856842268 Rises=F Damp=F
 DIIS: error= 1.12D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.424226913364     IErMin= 3 ErrMin= 1.12D-03
 ErrMax= 1.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-04 BMatP= 9.85D-04
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
 Coeff-Com: -0.558D-01 0.447D+00 0.609D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.552D-01 0.442D+00 0.613D+00
 Gap=     0.392 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=5.61D-03 DE=-8.57D-04 OVMax= 4.59D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  9.85D-01  1.16D+00  9.58D-01
 E= -721.424658850711     Delta-E=       -0.000431937347 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.424658850711     IErMin= 4 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 6.41D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com: -0.198D-01 0.660D-01 0.201D+00 0.753D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.197D-01 0.658D-01 0.200D+00 0.754D+00
 Gap=     0.390 Goal=   None    Shift=    0.000
 RMSDP=8.00D-05 MaxDP=2.02D-03 DE=-4.32D-04 OVMax= 1.33D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.12D-05    CP:  9.84D-01  1.17D+00  1.01D+00  1.13D+00
 E= -721.424689342473     Delta-E=       -0.000030491762 Rises=F Damp=F
 DIIS: error= 9.84D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.424689342473     IErMin= 5 ErrMin= 9.84D-05
 ErrMax= 9.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 3.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-02-0.392D-01-0.290D-01 0.245D+00 0.821D+00
 Coeff:      0.160D-02-0.392D-01-0.290D-01 0.245D+00 0.821D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=3.05D-05 MaxDP=7.33D-04 DE=-3.05D-05 OVMax= 7.79D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  9.84D-01  1.17D+00  1.03D+00  1.21D+00  1.09D+00
 E= -721.424694065544     Delta-E=       -0.000004723071 Rises=F Damp=F
 DIIS: error= 3.81D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.424694065544     IErMin= 6 ErrMin= 3.81D-05
 ErrMax= 3.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-07 BMatP= 4.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-02-0.264D-01-0.348D-01 0.513D-01 0.410D+00 0.597D+00
 Coeff:      0.278D-02-0.264D-01-0.348D-01 0.513D-01 0.410D+00 0.597D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=9.10D-06 MaxDP=2.85D-04 DE=-4.72D-06 OVMax= 2.38D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.19D-06    CP:  9.84D-01  1.17D+00  1.03D+00  1.22D+00  1.13D+00
                    CP:  1.12D+00
 E= -721.424694890258     Delta-E=       -0.000000824714 Rises=F Damp=F
 DIIS: error= 6.86D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.424694890258     IErMin= 7 ErrMin= 6.86D-06
 ErrMax= 6.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 9.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-03-0.467D-03-0.340D-02-0.242D-01-0.261D-01 0.132D+00
 Coeff-Com:  0.922D+00
 Coeff:      0.386D-03-0.467D-03-0.340D-02-0.242D-01-0.261D-01 0.132D+00
 Coeff:      0.922D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=5.86D-06 MaxDP=2.07D-04 DE=-8.25D-07 OVMax= 1.11D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.84D-06    CP:  9.84D-01  1.17D+00  1.03D+00  1.22D+00  1.16D+00
                    CP:  1.29D+00  1.26D+00
 E= -721.424694971177     Delta-E=       -0.000000080920 Rises=F Damp=F
 DIIS: error= 4.15D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.424694971177     IErMin= 8 ErrMin= 4.15D-06
 ErrMax= 4.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-09 BMatP= 4.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-03 0.272D-02 0.287D-02-0.131D-01-0.506D-01-0.268D-01
 Coeff-Com:  0.285D+00 0.800D+00
 Coeff:     -0.183D-03 0.272D-02 0.287D-02-0.131D-01-0.506D-01-0.268D-01
 Coeff:      0.285D+00 0.800D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=8.07D-05 DE=-8.09D-08 OVMax= 4.15D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.58D-07    CP:  9.84D-01  1.17D+00  1.03D+00  1.22D+00  1.16D+00
                    CP:  1.34D+00  1.36D+00  1.19D+00
 E= -721.424694980958     Delta-E=       -0.000000009781 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.424694980958     IErMin= 9 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 6.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.782D-04 0.732D-03 0.109D-02-0.147D-02-0.104D-01-0.236D-01
 Coeff-Com: -0.238D-01 0.226D+00 0.832D+00
 Coeff:     -0.782D-04 0.732D-03 0.109D-02-0.147D-02-0.104D-01-0.236D-01
 Coeff:     -0.238D-01 0.226D+00 0.832D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=7.34D-07 MaxDP=4.27D-05 DE=-9.78D-09 OVMax= 1.58D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.10D-07    CP:  9.84D-01  1.17D+00  1.03D+00  1.22D+00  1.16D+00
                    CP:  1.36D+00  1.41D+00  1.34D+00  1.12D+00
 E= -721.424694982059     Delta-E=       -0.000000001100 Rises=F Damp=F
 DIIS: error= 2.82D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.424694982059     IErMin=10 ErrMin= 2.82D-07
 ErrMax= 2.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 6.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-06-0.130D-03-0.581D-04 0.114D-02 0.364D-02-0.252D-02
 Coeff-Com: -0.357D-01-0.400D-01 0.172D+00 0.901D+00
 Coeff:      0.907D-06-0.130D-03-0.581D-04 0.114D-02 0.364D-02-0.252D-02
 Coeff:     -0.357D-01-0.400D-01 0.172D+00 0.901D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=8.71D-06 DE=-1.10D-09 OVMax= 5.84D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.84D-01  1.17D+00  1.03D+00  1.22D+00  1.16D+00
                    CP:  1.36D+00  1.42D+00  1.39D+00  1.20D+00  1.10D+00
 E= -721.424694982189     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.424694982189     IErMin=11 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 5.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.820D-05-0.104D-03-0.129D-03 0.430D-03 0.191D-02 0.177D-02
 Coeff-Com: -0.563D-02-0.342D-01-0.444D-01 0.213D+00 0.867D+00
 Coeff:      0.820D-05-0.104D-03-0.129D-03 0.430D-03 0.191D-02 0.177D-02
 Coeff:     -0.563D-02-0.342D-01-0.444D-01 0.213D+00 0.867D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=3.03D-06 DE=-1.30D-10 OVMax= 2.15D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.06D-08    CP:  9.84D-01  1.17D+00  1.03D+00  1.22D+00  1.16D+00
                    CP:  1.36D+00  1.42D+00  1.40D+00  1.23D+00  1.19D+00
                    CP:  1.15D+00
 E= -721.424694982210     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 3.51D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -721.424694982210     IErMin=12 ErrMin= 3.51D-08
 ErrMax= 3.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-13 BMatP= 6.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-05-0.131D-04-0.272D-04-0.147D-04 0.740D-04 0.707D-03
 Coeff-Com:  0.259D-02-0.430D-02-0.277D-01-0.471D-01 0.209D+00 0.867D+00
 Coeff:      0.209D-05-0.131D-04-0.272D-04-0.147D-04 0.740D-04 0.707D-03
 Coeff:      0.259D-02-0.430D-02-0.277D-01-0.471D-01 0.209D+00 0.867D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=5.74D-07 DE=-2.09D-11 OVMax= 8.37D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  9.84D-01  1.17D+00  1.03D+00  1.22D+00  1.16D+00
                    CP:  1.36D+00  1.42D+00  1.40D+00  1.24D+00  1.20D+00
                    CP:  1.22D+00  1.17D+00
 E= -721.424694982193     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 1.73D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -721.424694982210     IErMin=13 ErrMin= 1.73D-08
 ErrMax= 1.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 8.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-06 0.120D-04 0.135D-04-0.605D-04-0.254D-03-0.130D-03
 Coeff-Com:  0.123D-02 0.389D-02 0.133D-02-0.397D-01-0.818D-01 0.163D+00
 Coeff-Com:  0.952D+00
 Coeff:     -0.775D-06 0.120D-04 0.135D-04-0.605D-04-0.254D-03-0.130D-03
 Coeff:      0.123D-02 0.389D-02 0.133D-02-0.397D-01-0.818D-01 0.163D+00
 Coeff:      0.952D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=8.47D-09 MaxDP=2.30D-07 DE= 1.66D-11 OVMax= 4.31D-07

 SCF Done:  E(RM11) =  -721.424694982     A.U. after   13 cycles
            NFock= 13  Conv=0.85D-08     -V/T= 2.0068
 KE= 7.165780182589D+02 PE=-2.448929303742D+03 EE= 6.366952884410D+02
 Leave Link  502 at Thu Aug 12 21:38:15 2021, MaxMem=  5368709120 cpu:             359.9 elap:              45.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.32326675D+02

 Leave Link  801 at Thu Aug 12 21:38:15 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.31D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 1.68D-01 9.53D-02.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 2.21D-02 3.92D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.05D-03 1.02D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 1.12D-04 2.17D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 3.93D-06 4.29D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 1.21D-07 4.64D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.91D-09 7.26D-06.
     11 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 6.59D-11 1.24D-06.
     11 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 1.13D-12 1.51D-07.
      4 vectors produced by pass 10 Test12= 9.44D-14 8.33D-09 XBig12= 1.71D-14 1.65D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   114 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.897472D+02
      2  0.501403D+00  0.759863D+02
      3 -0.236124D+01  0.272353D+00  0.610623D+02
 Isotropic polarizability for W=    0.088559       75.60 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.862247D+02 -0.216872D+01  0.340898D+01
      2   0.530148D+02  0.261290D+01 -0.694823D+01
      3   0.332099D+02 -0.444179D+00  0.353924D+01
      4  -0.190199D+01 -0.116011D+02  0.130573D+00
      5   0.775519D+01 -0.216965D+01 -0.641433D+02
      6   0.142252D+01  0.114807D+01  0.235404D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.757769D+00  0.371831D+01 -0.201473D+01
      2   0.539741D+01 -0.132561D+01 -0.350082D+02
      3   0.297740D+01  0.119106D+02  0.249389D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.230022D+01  0.809630D+01 -0.279822D+01
      2  -0.434621D+01 -0.129195D+01 -0.973532D+02
      3   0.266728D+00  0.646159D+02  0.359217D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.908573D-02 -0.181017D+01 -0.557106D+00
      2  -0.181017D+01  0.130284D+01  0.168225D+01
      3  -0.557106D+00  0.168225D+01  0.614124D+00
 OR G Eigenvalues:    -1.4600    -0.1838     3.5698  Iso=    -0.6420
 Eigenvectors:
   (1)   0.672194   0.652940  -0.349033
   (2)   0.585790  -0.180736   0.790053
   (3)  -0.452775   0.735529   0.503976
 w=    0.088559 a.u., Optical Rotation Beta=     -0.6420 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -268.71 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 5.62D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.23D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 3.79D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 8.10D-02 3.00D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 1.43D-03 5.98D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 2.10D-05 7.93D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.72D-07 6.84D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 2.79D-09 6.49D-06.
     30 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 2.31D-11 5.34D-07.
     30 vectors produced by pass  7 Test12= 1.57D-14 2.78D-09 XBig12= 1.94D-13 5.28D-08.
      4 vectors produced by pass  8 Test12= 1.57D-14 2.78D-09 XBig12= 1.59D-15 4.06D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.44D-15
 Solved reduced A of dimension   244 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.75D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.75D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.52D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.897472D+02  0.501403D+00 -0.236124D+01
      2   0.501403D+00  0.759863D+02  0.272353D+00
      3  -0.236124D+01  0.272353D+00  0.610623D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.757769D+00  0.371831D+01 -0.201473D+01
      2   0.539741D+01 -0.132561D+01 -0.350082D+02
      3   0.297740D+01  0.119106D+02  0.249389D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.862247D+02 -0.216872D+01  0.340898D+01
      2   0.530148D+02  0.261290D+01 -0.694823D+01
      3   0.332099D+02 -0.444179D+00  0.353924D+01
      4  -0.190199D+01 -0.116011D+02  0.130573D+00
      5   0.775519D+01 -0.216965D+01 -0.641433D+02
      6   0.142252D+01  0.114807D+01  0.235404D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.887190D+01 -0.307508D+01 -0.195821D+01 -0.510598D+01 -0.171907D+01
      2  -0.307508D+01  0.309411D+00  0.368291D+00 -0.171907D+01  0.331976D+01
      3  -0.195821D+01  0.368291D+00  0.858921D-01  0.122056D+00 -0.793769D+00
                 6             7             8             9            10 
      1   0.122056D+00 -0.348827D+01 -0.147548D+00 -0.868223D+00 -0.169837D+02
      2  -0.793769D+00 -0.147548D+00 -0.182683D+01  0.845598D-01  0.239795D+01
      3  -0.346050D+00 -0.868223D+00  0.845598D-01  0.584813D+01  0.366039D+00
                11            12            13            14            15 
      1   0.239795D+01  0.366039D+00  0.464841D+01 -0.341639D+01 -0.167674D+00
      2  -0.287930D+01 -0.417454D+00 -0.341639D+01  0.907955D+00 -0.449740D+00
      3  -0.417454D+00 -0.134294D+01 -0.167674D+00 -0.449740D+00  0.284414D+01
                16            17            18            19            20 
      1  -0.572842D+00 -0.136848D+00 -0.229721D+01 -0.317869D+01  0.282270D+01
      2  -0.136848D+00 -0.117435D+01  0.276926D+01  0.282270D+01  0.997328D+00
      3  -0.229721D+01  0.276926D+01 -0.696502D+01  0.384465D+00  0.505379D+00
                21            22            23            24            25 
      1   0.384465D+00  0.572835D+01 -0.680969D-01 -0.146342D+00  0.198506D+01
      2   0.505379D+00 -0.680969D-01 -0.185613D+01  0.651031D+00  0.115271D+01
      3   0.648367D+00 -0.146342D+00  0.651031D+00  0.710257D+00  0.931975D+00
                26            27            28            29            30 
      1   0.115271D+01  0.931975D+00  0.263704D+01 -0.119691D+01 -0.117411D+01
      2   0.116036D+01  0.244470D+00 -0.119691D+01  0.214407D+01 -0.162423D+00
      3   0.244470D+00 -0.591013D+01 -0.117411D+01 -0.162423D+00  0.136036D+01
                31            32            33            34            35 
      1  -0.164601D+01  0.222697D+01  0.346942D+00 -0.150057D+01  0.149810D+00
      2   0.222697D+01  0.444469D+01 -0.494833D+00  0.149810D+00 -0.224773D+00
      3   0.346942D+00 -0.494833D+00 -0.807519D+00  0.140581D+01 -0.810321D+00
                36            37            38            39            40 
      1   0.140581D+01  0.442008D+01 -0.189260D+01  0.150534D+00 -0.152737D+01
      2  -0.810321D+00 -0.189260D+01 -0.103605D+01 -0.452461D-01 -0.176472D+01
      3   0.417682D+01  0.150534D+00 -0.452461D-01  0.355894D+00 -0.123899D+00
                41            42            43            44            45 
      1  -0.176472D+01 -0.123899D+00 -0.484395D-01 -0.321366D+00  0.272041D+00
      2   0.596600D+01  0.552678D-01 -0.321366D+00 -0.445371D+00  0.292064D+00
      3   0.552678D-01  0.606391D+00  0.272041D+00  0.292064D+00  0.370620D+00
                46            47            48            49            50 
      1   0.192094D+01 -0.328302D+01 -0.753814D-01 -0.421535D+01  0.270985D+01
      2  -0.328302D+01  0.252813D+01 -0.463858D-01  0.270985D+01 -0.129024D+02
      3  -0.753814D-01 -0.463858D-01  0.283514D+00  0.355632D-01 -0.127050D+00
                51            52            53            54            55 
      1   0.355632D-01 -0.105317D-01  0.896154D-01  0.106964D+01  0.844002D+01
      2  -0.127050D+00  0.896154D-01 -0.236358D+00 -0.309195D+01  0.171165D+01
      3  -0.242964D+01  0.106964D+01 -0.309195D+01 -0.294862D+00 -0.217685D+00
                56            57            58            59            60 
      1   0.171165D+01 -0.217685D+00 -0.183976D+01  0.339330D+01 -0.118217D+00
      2   0.225401D+01 -0.166832D+00  0.339330D+01 -0.969461D+00 -0.137852D+00
      3  -0.166832D+00  0.895141D+00 -0.118217D+00 -0.137852D+00  0.407805D+00
                61            62            63            64            65 
      1  -0.111533D+01  0.592493D-01  0.183303D+01 -0.120209D+00 -0.570817D+00
      2   0.592493D-01 -0.124805D-01  0.118863D+01 -0.570817D+00 -0.286520D+00
      3   0.183303D+01  0.118863D+01 -0.394390D+00  0.107871D+01 -0.443424D-01
                66            67            68            69            70 
      1   0.107871D+01 -0.127926D+01 -0.131413D+00  0.801019D-01  0.171557D+01
      2  -0.443424D-01 -0.131413D+00  0.472926D+00  0.992270D+00 -0.205418D+00
      3  -0.704943D+00  0.801019D-01  0.992270D+00 -0.264706D+00 -0.272014D+00
                71            72            73            74            75 
      1  -0.205418D+00 -0.272014D+00 -0.372676D+00  0.336257D+00 -0.806755D+00
      2   0.130846D+01 -0.117886D-01  0.336257D+00  0.145034D+00 -0.303282D-02
      3  -0.117886D-01  0.725449D+01 -0.806755D+00 -0.303282D-02  0.505036D+00
                76            77            78            79            80 
      1   0.120216D+01  0.338794D+00 -0.172288D+00 -0.192352D+01 -0.123748D+00
      2   0.338794D+00 -0.520269D+00 -0.107125D+01 -0.123748D+00 -0.113018D+01
      3  -0.172288D+00 -0.107125D+01  0.336758D+00  0.105541D+01 -0.848947D+00
                81            82            83            84            85 
      1   0.105541D+01  0.331973D+00 -0.759289D+00  0.447123D+00 -0.244149D+01
      2  -0.848947D+00 -0.759289D+00 -0.104763D-01 -0.165331D-01  0.118715D+01
      3  -0.823481D+01  0.447123D+00 -0.165331D-01  0.685026D-01  0.823543D-01
                86            87            88            89            90 
      1   0.118715D+01  0.823543D-01  0.160572D+01 -0.315612D+00  0.283850D+00
      2  -0.714224D+01  0.206026D+00 -0.315612D+00  0.111687D+01 -0.943432D+00
      3   0.206026D+00 -0.898063D+00  0.283850D+00 -0.943432D+00 -0.692947D-01
                91            92            93            94            95 
      1  -0.200412D+01  0.170597D+01  0.532959D-01  0.466506D+01  0.847819D-02
      2   0.170597D+01 -0.619137D+00  0.100755D+00  0.847819D-02  0.453871D+01
      3   0.532959D-01  0.100755D+00  0.356327D+00  0.210814D-01 -0.204011D-01
                96            97            98            99           100 
      1   0.210814D-01  0.303540D+00 -0.690823D-01  0.629084D+00  0.183103D+00
      2  -0.204011D-01 -0.690823D-01  0.161576D+00  0.482315D+00  0.604108D+00
      3   0.824696D+00  0.629084D+00  0.482315D+00  0.392559D-01 -0.446585D+00
               101           102           103           104           105 
      1   0.604108D+00 -0.446585D+00  0.526686D+00 -0.180694D+00  0.315309D+00
      2  -0.359287D+00  0.612679D+00 -0.180694D+00  0.120146D+01 -0.831352D+00
      3   0.612679D+00 -0.561625D+00  0.315309D+00 -0.831352D+00  0.888817D+00
               106           107           108           109           110 
      1  -0.125168D+01  0.173635D+00 -0.796063D+00 -0.295279D+01  0.179852D+01
      2   0.173635D+00 -0.216019D+01  0.202873D+01  0.179852D+01 -0.290343D+01
      3  -0.796063D+00  0.202873D+01 -0.584057D+01  0.917327D+00 -0.608059D+00
               111           112           113           114           115 
      1   0.917327D+00  0.227486D+01 -0.190903D+01 -0.541542D+00  0.201269D+01
      2  -0.608059D+00 -0.190903D+01  0.317419D+01  0.761448D+00 -0.790044D+00
      3  -0.100123D+01 -0.541542D+00  0.761448D+00  0.988086D+00 -0.882027D+00
               116           117           118           119           120 
      1  -0.790044D+00 -0.882027D+00 -0.119292D+01 -0.599438D+00  0.128122D+01
      2   0.158295D+01  0.121413D+01 -0.599438D+00 -0.283777D+00 -0.767962D-01
      3   0.121413D+01  0.105232D+01  0.128122D+01 -0.767962D-01 -0.948304D+00
               121           122           123           124           125 
      1  -0.990312D+00 -0.675119D+00  0.266554D+00  0.228861D+01  0.484650D+00
      2  -0.675119D+00 -0.635193D+00  0.126020D+01  0.484650D+00  0.188031D+01
      3   0.266554D+00  0.126020D+01 -0.286097D+01 -0.236530D+01 -0.259773D+01
               126 
      1  -0.236530D+01
      2  -0.259773D+01
      3   0.896744D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.210695D+01 -0.277465D+00  0.461548D+00  0.510252D+00 -0.514321D+01
      2   0.637239D+01 -0.105691D+01  0.307890D+00  0.992379D-01  0.432535D+00
      3  -0.576047D+01  0.455519D+01  0.201762D+01  0.132289D+02  0.526121D+01
                 6             7             8             9            10 
      1  -0.294676D+01 -0.218818D+01  0.266918D+01  0.518980D+01  0.819007D+00
      2   0.561316D+00 -0.973247D+01  0.118088D+01 -0.150511D+01 -0.536877D+01
      3  -0.166047D+01  0.273305D+01 -0.327531D+01  0.229450D+00  0.144943D+02
                11            12            13            14            15 
      1   0.718402D+00 -0.158170D+01  0.272310D+01  0.284715D+00 -0.912500D+01
      2   0.521114D+00  0.925041D+01 -0.104233D+01  0.693813D+00 -0.747991D+01
      3  -0.132843D+02 -0.150462D+01  0.706834D+01  0.373463D+01 -0.261901D+01
                16            17            18            19            20 
      1  -0.162631D+01  0.689387D+01 -0.262234D+00  0.181605D+01  0.493249D+00
      2  -0.931843D+01 -0.873143D+01  0.215930D+02  0.361881D+01  0.119408D+01
      3   0.230226D+00 -0.450308D+01  0.944200D+01 -0.513382D+01 -0.670468D+01
                21            22            23            24            25 
      1   0.618560D+00  0.255851D+00  0.179537D+00 -0.715511D+00  0.180394D+01
      2   0.420437D+01 -0.810326D+00 -0.193283D+01 -0.301891D+01 -0.279604D+01
      3  -0.155242D+00 -0.976018D+00  0.368431D+01  0.342091D+00 -0.670541D+00
                26            27            28            29            30 
      1   0.410551D+01 -0.263629D+00  0.315412D+01 -0.353868D+00 -0.411151D+01
      2  -0.732005D+00 -0.459447D+01 -0.137374D+01 -0.146025D+01  0.492916D+01
      3   0.163408D+01  0.271381D+00  0.804879D+01 -0.100720D+02 -0.204143D+01
                31            32            33            34            35 
      1  -0.214011D+01  0.264914D+01 -0.270142D+01 -0.379124D+01  0.628339D+01
      2  -0.101507D+00  0.108710D+01  0.927062D+00 -0.232412D+01  0.362678D+00
      3   0.817686D+00 -0.561951D+00  0.789363D+00 -0.464559D+01  0.111491D-01
                36            37            38            39            40 
      1  -0.875860D+01 -0.138587D+01  0.633960D+00 -0.353511D+00  0.160264D+01
      2   0.315289D+01 -0.370090D+01 -0.732807D-01 -0.628053D+01  0.157547D+01
      3   0.368076D+01  0.724859D+01  0.145147D+01  0.123222D+00  0.576256D+00
                41            42            43            44            45 
      1  -0.406991D+00  0.922121D+01 -0.605014D+00  0.917830D+01  0.506024D+00
      2   0.132766D+01  0.275082D+01 -0.190183D+02  0.256255D+01  0.346461D+01
      3  -0.122601D+02 -0.117691D+01 -0.290650D+01 -0.167200D+01 -0.119278D+01
                46            47            48            49            50 
      1  -0.207686D+00  0.357731D-01  0.281290D+01  0.162469D-01 -0.934983D+00
      2  -0.436987D-01 -0.160067D+00  0.538505D+01  0.611430D+00 -0.881180D+00
      3   0.141067D+01 -0.608810D+01 -0.161550D-01  0.975955D+01  0.232183D+02
                51            52            53            54            55 
      1  -0.111472D+02  0.715850D+00  0.963939D+00 -0.604860D+00  0.678387D+00
      2  -0.578080D+01  0.303980D+01 -0.594632D+01 -0.118875D+01 -0.371617D-01
      3   0.508288D+00  0.165703D+01  0.482694D+00  0.550253D+01  0.443748D+01
                56            57            58            59            60 
      1  -0.211450D+00 -0.262004D+01  0.229648D+00  0.603676D-01 -0.371962D+01
      2   0.282827D+00  0.889479D+01 -0.114477D+01 -0.734715D-01  0.125280D+01
      3  -0.169188D+02  0.964656D-02 -0.131628D+02  0.751801D+01 -0.162906D+00
                61            62            63            64            65 
      1  -0.228453D+00  0.200829D+01  0.253386D+00 -0.594699D+00 -0.755500D+00
      2   0.672139D+01  0.121873D+01 -0.177569D+01  0.147323D+01  0.592321D-01
      3   0.394491D+00  0.175178D+01 -0.231720D+01  0.122970D+00 -0.333124D+00
                66            67            68            69            70 
      1  -0.181691D+00 -0.430506D+00  0.361779D+00 -0.260747D+00 -0.152179D+00
      2  -0.150228D+00  0.242882D+00  0.789900D+00  0.244373D+00 -0.285231D+01
      3   0.170091D+00  0.162207D+01 -0.142127D+00 -0.208711D+00  0.345588D+00
                71            72            73            74            75 
      1   0.253132D+01 -0.121569D+01 -0.760309D+00 -0.674858D+00  0.348980D+00
      2   0.799864D-01  0.319484D+01  0.117689D+01  0.917232D-01  0.748069D+00
      3  -0.498455D+00 -0.893530D+00  0.303821D+00 -0.136405D+01  0.564829D+00
                76            77            78            79            80 
      1  -0.563276D+00 -0.263992D+00 -0.442192D-01  0.687581D+00  0.204360D+01
      2   0.764067D+00  0.148611D+01 -0.227290D+00 -0.488213D+01  0.662169D+00
      3   0.381169D+00 -0.498502D+00 -0.100553D+01  0.142370D+01 -0.759579D+00
                81            82            83            84            85 
      1  -0.597197D+01  0.811700D+00 -0.551299D+00  0.614964D+00 -0.146328D+01
      2   0.826762D+01 -0.306332D+00 -0.264840D+00  0.130059D+01 -0.109841D+01
      3  -0.140943D+01 -0.326742D+01 -0.412147D+00 -0.478960D+00  0.559857D+01
                86            87            88            89            90 
      1   0.430193D+01 -0.264297D+01  0.894645D+00 -0.933236D+00  0.186195D+00
      2   0.919953D+00  0.560373D+00 -0.688025D+00  0.208901D+00  0.353456D-01
      3  -0.696025D+01  0.276524D+00 -0.214120D+01  0.181237D+01 -0.819623D+00
                91            92            93            94            95 
      1  -0.373017D+00  0.418931D-02 -0.810141D+00 -0.892036D-01 -0.226374D+00
      2  -0.209882D+00  0.394521D+00 -0.117807D+01  0.254202D+00 -0.248198D+00
      3  -0.928886D+01  0.868993D+01 -0.223371D+00  0.120950D+02 -0.165570D+02
                96            97            98            99           100 
      1  -0.990719D+00 -0.904426D+00  0.110788D+01 -0.272457D+00  0.600900D+00
      2   0.243324D+01 -0.176465D+01  0.158925D+01  0.115378D+00 -0.963016D+00
      3   0.510363D+00  0.292770D+00 -0.100040D+01 -0.179380D-01 -0.366397D+00
               101           102           103           104           105 
      1  -0.610788D+00  0.173440D+01 -0.364528D+00  0.174636D+01 -0.233796D+01
      2  -0.117647D+00 -0.297258D+00 -0.558376D-01 -0.640871D+00  0.688402D-02
      3   0.106801D+01 -0.611545D+00  0.197010D+01 -0.551462D+00  0.108858D+01
               106           107           108           109           110 
      1   0.237600D+01 -0.221073D+01  0.123830D+02 -0.253130D+01  0.123587D+01
      2  -0.265177D+01  0.553428D+00 -0.266040D+01  0.194332D+01  0.131533D+00
      3  -0.271145D+01  0.143645D+01 -0.318207D+01 -0.106132D+02  0.297877D+01
               111           112           113           114           115 
      1   0.306084D+01  0.137661D+01 -0.149547D+01 -0.211317D+01  0.253285D+01
      2  -0.109899D-01 -0.890584D-01  0.464967D+00 -0.495503D+00 -0.200773D+01
      3   0.249632D+01  0.650963D+01 -0.433076D+01 -0.141293D+01  0.577231D+01
               116           117           118           119           120 
      1  -0.936279D+00 -0.166065D+01  0.796732D-01  0.313788D+00  0.640720D-02
      2  -0.478796D+00 -0.356176D+00 -0.375328D+01  0.592509D+00  0.343332D+01
      3  -0.153200D+01 -0.189419D+01 -0.189353D+01 -0.155940D+01 -0.485908D+00
               121           122           123           124           125 
      1  -0.491287D+00 -0.124735D+01 -0.101244D+01  0.742062D+00  0.428827D+01
      2   0.794950D+00 -0.342549D+01  0.826555D+01  0.341905D+01  0.721383D+01
      3  -0.632585D+00 -0.129815D+01  0.355653D+01  0.226127D+00  0.611230D+01
               126 
      1   0.627150D+00
      2  -0.265684D+02
      3  -0.739937D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.465783D+02  0.875315D+01  0.560038D+01  0.186809D+02  0.129655D+02
      2   0.234829D+02 -0.428128D+01 -0.415073D+01 -0.909265D+01 -0.143606D+02
      3   0.230954D+02 -0.447187D+01 -0.144965D+01 -0.958823D+01  0.139510D+01
      4   0.462225D+01 -0.900066D+01 -0.177677D+01  0.844945D+01 -0.336040D+01
      5   0.541975D+01 -0.187458D+01 -0.544405D+01  0.125152D+00 -0.147014D+00
      6   0.530839D+01  0.176939D+01 -0.696362D-01 -0.358537D+00  0.312905D+01
                 6             7             8             9            10 
      1  -0.214290D+01  0.138327D+02 -0.156367D+01  0.122864D+02  0.102099D+03
      2   0.187805D+01 -0.854010D+01  0.243399D+01  0.287334D+01 -0.515487D+02
      3   0.264841D+00 -0.529258D+01 -0.870320D+00 -0.151598D+02 -0.505502D+02
      4   0.614250D+00  0.925252D+00  0.498273D+01  0.516932D+00 -0.505244D+01
      5   0.130501D+01  0.243567D+01 -0.399593D+00 -0.477916D+01 -0.768108D+00
      6   0.280701D+01  0.624005D+00  0.663110D+00 -0.466684D+01 -0.305762D+00
                11            12            13            14            15 
      1  -0.120541D+02 -0.141462D+01 -0.226312D+02  0.389662D+01 -0.316576D+01
      2   0.769107D+01 -0.145705D+00  0.166240D+02  0.153394D+02 -0.146928D+00
      3   0.436299D+01  0.156033D+01  0.600724D+01 -0.192360D+02  0.331269D+01
      4   0.295992D+02  0.292633D+01  0.326082D+02  0.112731D+01  0.391848D+01
      5   0.297633D+01  0.177403D+02  0.118679D+01  0.412599D+01 -0.138522D+02
      6   0.480728D-01  0.114354D+01  0.891932D+00  0.268085D+01  0.105836D+02
                16            17            18            19            20 
      1  -0.106696D+01 -0.248075D+01  0.601180D+01 -0.282040D+01  0.154278D+01
      2  -0.295629D+01 -0.254990D+01 -0.849321D+01  0.498281D+01 -0.622221D+00
      3   0.402325D+01  0.503065D+01  0.248141D+01 -0.216241D+01 -0.920564D+00
      4   0.232149D+01  0.666337D+01 -0.138222D+02  0.574951D+01  0.537910D+01
      5   0.253196D+02 -0.134196D+02  0.381942D+02  0.144169D+01 -0.578950D-01
      6   0.562001D+00  0.138284D+02  0.972716D+01 -0.140791D+01 -0.113243D+01
                21            22            23            24            25 
      1  -0.843084D+00 -0.879391D+01  0.722230D+00 -0.146825D+01 -0.956504D+01
      2  -0.712607D+00  0.406408D+01 -0.468134D+01  0.208401D+00  0.401104D+01
      3   0.155569D+01  0.472983D+01  0.395911D+01  0.125985D+01  0.555400D+01
      4   0.364136D+00 -0.707233D+01 -0.884507D+01 -0.570995D+00  0.252147D+01
      5   0.182819D+01  0.113553D+01  0.210740D+00 -0.351914D+01 -0.228412D+00
      6   0.521299D+00 -0.209593D+01  0.545251D+00 -0.223994D+01 -0.251177D+00
                26            27            28            29            30 
      1  -0.802409D+00  0.676111D+01  0.140961D+02 -0.705912D+01  0.133464D+01
      2   0.331096D+01  0.851581D+01 -0.121229D+02  0.104340D+02  0.967382D+00
      3  -0.250855D+01 -0.152769D+02 -0.197321D+01 -0.337487D+01 -0.230202D+01
      4  -0.736934D+00 -0.869369D+00  0.575886D+01 -0.313399D+01 -0.261405D+01
      5  -0.114276D+00 -0.183083D+01  0.701555D+00 -0.724059D+00  0.467398D+01
      6   0.106591D+01 -0.163043D+01 -0.535847D+01  0.124191D+01  0.727595D+01
                31            32            33            34            35 
      1  -0.241764D+01 -0.153238D+02  0.864615D+00 -0.100915D+01 -0.153053D+01
      2   0.769654D+01  0.249009D+02 -0.291790D+01  0.241241D+01 -0.232735D+01
      3  -0.527890D+01 -0.957704D+01  0.205328D+01 -0.140325D+01  0.385788D+01
      4   0.278797D+01  0.127009D+02  0.869795D+00 -0.380170D+01  0.864320D+00
      5  -0.770294D+00  0.255786D+00  0.235479D+01  0.412588D+01  0.233182D+01
      6   0.268970D+01 -0.359128D+01  0.235047D+01  0.763051D+01 -0.105682D+01
                36            37            38            39            40 
      1   0.409350D+01 -0.890656D+01 -0.110872D+02 -0.552178D+00  0.162503D+01
      2  -0.154864D+01  0.309855D+01  0.102325D+02 -0.111915D+01  0.333725D+01
      3  -0.254486D+01  0.580801D+01  0.854641D+00  0.167133D+01 -0.496228D+01
      4   0.610771D+01 -0.686239D+01 -0.138115D+02 -0.105643D+00 -0.204590D+02
      5   0.190649D+01 -0.385109D+00  0.354026D+00 -0.795747D+01  0.127359D+01
      6   0.141200D+02  0.712792D+00 -0.713351D-02 -0.121184D+01 -0.831036D+00
                41            42            43            44            45 
      1   0.874984D+01 -0.186596D+00  0.246957D+01  0.278459D+01 -0.438382D+01
      2  -0.197824D+02  0.294227D+00 -0.272953D+01 -0.197081D+01 -0.623711D+01
      3   0.110325D+02 -0.107631D+00  0.259959D+00 -0.813778D+00  0.106209D+02
      4   0.291726D+02  0.600284D+00 -0.791432D+00  0.256078D+01  0.273115D+01
      5  -0.425717D+00  0.294122D+01  0.250069D+01  0.209691D+01  0.340877D+01
      6   0.147505D+01 -0.131454D+02  0.232188D+00  0.300783D+01 -0.725876D+00
                46            47            48            49            50 
      1   0.126793D+02 -0.630640D+01 -0.205114D+00 -0.120461D+02 -0.236633D+02
      2  -0.238742D+01 -0.244112D+01  0.470059D+00 -0.133369D+01  0.435772D+02
      3  -0.102919D+02  0.874752D+01 -0.264945D+00  0.133798D+02 -0.199139D+02
      4  -0.194326D+02  0.243588D+02  0.744482D-01  0.256013D+02 -0.560339D+02
      5   0.405483D+00 -0.410025D+00  0.852662D+01 -0.141095D+01  0.895700D+00
      6  -0.478727D+00  0.282364D+00 -0.379568D+01  0.989633D+00 -0.128715D+01
                51            52            53            54            55 
      1   0.462956D+00 -0.625990D+00 -0.116242D+00 -0.445747D+01  0.546613D+02
      2  -0.735613D-01  0.963082D+00  0.723544D+00  0.305557D+01 -0.320045D+02
      3  -0.389394D+00 -0.337091D+00 -0.607302D+00  0.140190D+01 -0.226567D+02
      4  -0.154709D+00  0.402663D+00 -0.129587D+01 -0.130719D+02  0.206135D+02
      5  -0.110620D+02  0.972669D+01 -0.132092D+02 -0.103488D+01 -0.207079D+00
      6   0.172462D+02 -0.413545D+01  0.142483D+02  0.485191D+00 -0.350264D+00
                56            57            58            59            60 
      1   0.884532D+01 -0.980099D-01 -0.589620D+01  0.120757D+02  0.496591D+00
      2  -0.234116D+01  0.337386D+00  0.681231D+01 -0.439335D+01 -0.299077D+00
      3  -0.650416D+01 -0.239376D+00 -0.916104D+00 -0.768235D+01 -0.197514D+00
      4   0.211377D+02 -0.436958D+00  0.187838D+02  0.332161D+01 -0.101081D+01
      5   0.114432D+00  0.164817D+02  0.276654D+00 -0.811335D+00  0.387276D+01
      6  -0.343187D+00  0.450827D+01 -0.812697D+00 -0.832449D+00  0.719401D+01
                61            62            63            64            65 
      1  -0.115312D+01 -0.704614D+00  0.638208D+01 -0.419470D-01 -0.678809D+00
      2   0.117687D+01 -0.153188D+00 -0.841653D+01 -0.336085D+01  0.284179D+00
      3  -0.237507D-01  0.857803D+00  0.203445D+01  0.340280D+01  0.394630D+00
      4  -0.322336D+00 -0.147589D+01  0.579555D+01 -0.592716D+00  0.240926D+00
      5   0.160432D+02  0.677749D+01 -0.275553D+01 -0.730918D+00  0.722023D-01
      6   0.199309D+01  0.529314D+01 -0.515941D+00  0.639977D+00  0.157602D+00
                66            67            68            69            70 
      1   0.435482D+00 -0.519808D-02 -0.404426D+01  0.228231D+00  0.213710D+01
      2   0.919618D+00 -0.753299D+00  0.660706D+00  0.953306D+00  0.786559D+00
      3  -0.135510D+01  0.758497D+00  0.338355D+01 -0.118154D+01 -0.292366D+01
      4   0.258435D+00  0.223982D+01  0.849861D+00  0.463970D+00 -0.923107D+00
      5   0.424868D+01 -0.284977D+00  0.235847D+00  0.303009D+00  0.401250D+01
      6  -0.415565D+00  0.138293D+00 -0.306751D+00  0.566625D+01 -0.266268D+00
                71            72            73            74            75 
      1  -0.110846D+01 -0.172487D+02  0.283970D+01 -0.815904D+00  0.226299D+01
      2   0.988191D+00 -0.125381D+02 -0.445305D+01  0.183926D+00  0.318375D+00
      3   0.120268D+00  0.297868D+02  0.161335D+01  0.631978D+00 -0.258137D+01
      4   0.838209D+00  0.527522D+00 -0.741163D+00  0.167165D+01  0.133676D+01
      5   0.632572D-01  0.189702D+01 -0.613700D+00  0.732402D+00  0.573187D+01
      6   0.373083D+01  0.265022D+01  0.545679D+00 -0.566815D+00 -0.324204D+00
                76            77            78            79            80 
      1  -0.287283D+01 -0.514538D+01 -0.803644D-02  0.627047D+01 -0.243099D+01
      2   0.130088D+01  0.226152D+01  0.118135D+01 -0.101441D+01  0.467355D+00
      3   0.157195D+01  0.288387D+01 -0.117331D+01 -0.525606D+01  0.196364D+01
      4   0.255312D+00  0.454036D+00  0.164029D+01  0.197290D+01  0.130369D+01
      5   0.618326D+00  0.173579D+01 -0.327521D+00  0.217844D+01  0.139879D+01
      6  -0.561228D+00  0.113602D+01  0.540743D+01 -0.108125D+01  0.532438D+01
                81            82            83            84            85 
      1  -0.235913D+02  0.211409D+01  0.165803D+01 -0.884083D+00  0.902890D+01
      2  -0.873386D+01  0.169792D+01 -0.177927D+01  0.117331D+01 -0.804454D+01
      3   0.323251D+02 -0.381200D+01  0.121242D+00 -0.289228D+00 -0.984357D+00
      4   0.152148D+00 -0.531326D+00  0.563297D+01 -0.893438D-01  0.243695D+01
      5   0.117279D+02 -0.401052D+00  0.145777D+00  0.173675D+01 -0.276237D+00
      6   0.960617D+01 -0.645246D+00 -0.674098D-01 -0.462505D+00  0.547866D-01
                86            87            88            89            90 
      1  -0.203690D+02 -0.170550D+00 -0.410959D+01  0.281481D+01 -0.465927D+01
      2   0.288088D+02 -0.116074D+01  0.303688D+01 -0.372187D+01  0.241819D+01
      3  -0.843982D+01  0.133129D+01  0.107271D+01  0.907065D+00  0.224107D+01
      4   0.750403D+01 -0.262038D+00  0.290047D+00 -0.198746D+01  0.510462D+00
      5   0.508674D+00  0.109978D+01  0.958555D+00  0.783563D+00  0.247896D-01
      6   0.550623D+00  0.404825D+01 -0.156195D+01  0.506893D+01 -0.264130D+00
                91            92            93            94            95 
      1  -0.132611D+02  0.434543D+01 -0.162939D+00  0.163414D+02 -0.624956D+01
      2   0.105076D+02 -0.133817D+01  0.309285D+00 -0.854881D+01  0.971747D+01
      3   0.275349D+01 -0.300726D+01 -0.146346D+00 -0.779262D+01 -0.346791D+01
      4   0.217706D+01 -0.119144D+01  0.199235D+00  0.739922D+01  0.190418D+02
      5   0.308846D+00 -0.234784D+00 -0.133841D+01 -0.246038D+00  0.528242D+00
      6   0.593813D-02  0.650377D-01  0.149695D+01  0.396583D+00  0.293250D+00
                96            97            98            99           100 
      1  -0.103631D+00  0.717066D+00 -0.384454D+00 -0.532333D+00 -0.179640D+01
      2   0.626427D-01 -0.457319D+00  0.377909D+00  0.439858D-01  0.142728D+01
      3   0.409885D-01 -0.259747D+00  0.654474D-02  0.488347D+00  0.369120D+00
      4  -0.308905D-01  0.117625D+00  0.648534D+00  0.247741D+01 -0.266411D+00
      5   0.430884D+01  0.292163D+01  0.219919D+01  0.230726D+00  0.722489D+00
      6   0.162890D+01  0.168108D+01  0.236022D+01  0.333617D+00 -0.143239D+01
               101           102           103           104           105 
      1   0.182665D+01 -0.211875D+01  0.177840D+00 -0.423179D+01  0.292440D+01
      2  -0.195279D+01  0.122787D+01 -0.382520D+00  0.432883D+01 -0.314588D+01
      3   0.126149D+00  0.890881D+00  0.204679D+00 -0.970431D-01  0.221480D+00
      4   0.264722D+01 -0.203055D+01  0.292012D+01 -0.136044D+01  0.926244D+00
      5  -0.113807D+01  0.207639D+01 -0.720115D-01  0.246066D+00 -0.710134D+00
      6   0.284588D+01 -0.328246D+01  0.161409D+01 -0.390618D+01  0.655621D+01
               106           107           108           109           110 
      1  -0.746183D+00  0.721272D+01 -0.121921D+02 -0.198360D+01  0.786458D+01
      2  -0.218974D+00 -0.529299D+01 -0.689178D+00  0.638195D+01 -0.127325D+02
      3   0.965157D+00 -0.191973D+01  0.128813D+02 -0.439835D+01  0.486793D+01
      4  -0.305330D+01  0.965907D+00 -0.196066D+01 -0.835872D+01  0.876820D+01
      5   0.206178D+01 -0.270470D-01 -0.370741D+00 -0.160576D+01  0.132260D+01
      6  -0.338972D+01  0.998507D+01 -0.218969D+02  0.518304D+01 -0.419357D+01
               111           112           113           114           115 
      1   0.110158D+01  0.527301D+01 -0.815438D+01 -0.218785D+01  0.233506D+01
      2  -0.258029D+01 -0.848967D+01  0.141485D+02  0.391852D+01 -0.309644D+01
      3   0.147870D+01  0.321666D+01 -0.599415D+01 -0.173066D+01  0.761372D+00
      4   0.321118D+01  0.852894D+01 -0.738753D+01 -0.253779D+01  0.466174D+01
      5   0.127585D+01  0.142763D+00 -0.131490D+01 -0.117434D+01  0.167939D+01
      6  -0.536736D+01 -0.344327D+01  0.502743D+01  0.450435D+01 -0.494231D+01
               116           117           118           119           120 
      1  -0.400839D+01 -0.441465D+01  0.656190D+01  0.383405D+01 -0.760461D+01
      2   0.511685D+01  0.303494D+01 -0.553304D+01 -0.167143D+01  0.455935D+01
      3  -0.110846D+01  0.137970D+01 -0.102886D+01 -0.216262D+01  0.304527D+01
      4  -0.345755D+01 -0.406337D+01  0.341796D+01  0.368808D+01 -0.104486D+01
      5  -0.201421D+01 -0.172397D+01 -0.664933D+01 -0.100601D+01  0.114819D+02
      6   0.684679D+01  0.472388D+01 -0.241704D+01 -0.997151D-01 -0.167546D-01
               121           122           123           124           125 
      1   0.320169D+01 -0.188599D+01  0.427521D+01 -0.791175D+01  0.213683D+01
      2  -0.252130D+01  0.789410D+00 -0.389273D+00  0.820038D+01  0.241574D+01
      3  -0.680384D+00  0.109658D+01 -0.388593D+01 -0.288626D+00 -0.455257D+01
      4   0.526742D+01  0.331661D+01 -0.682732D+01 -0.432130D+01 -0.987382D+01
      5  -0.169829D+01 -0.604387D+01  0.144600D+02  0.160116D+02  0.140343D+02
      6  -0.103357D+01 -0.464136D+01  0.845496D+01  0.340666D+01  0.562014D+01
               126 
      1  -0.476340D+01
      2  -0.139934D+02
      3   0.187568D+02
      4   0.149686D+02
      5  -0.472560D+02
      6  -0.116738D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 21:45:22 2021, MaxMem=  5368709120 cpu:            3401.9 elap:             426.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.43692 -19.50891 -19.45859 -14.64507 -10.58596
 Alpha  occ. eigenvalues --  -10.51422 -10.49454  -8.12277  -6.12350  -6.12047
 Alpha  occ. eigenvalues --   -6.11514  -1.24247  -1.15168  -1.06519  -0.94480
 Alpha  occ. eigenvalues --   -0.86154  -0.77340  -0.73517  -0.68875  -0.63958
 Alpha  occ. eigenvalues --   -0.61443  -0.58987  -0.58276  -0.55615  -0.53610
 Alpha  occ. eigenvalues --   -0.52003  -0.49109  -0.45236  -0.44183  -0.42538
 Alpha  occ. eigenvalues --   -0.39228  -0.36359
 Alpha virt. eigenvalues --    0.02711   0.02916   0.03876   0.05097   0.05942
 Alpha virt. eigenvalues --    0.07959   0.08796   0.08903   0.10111   0.11561
 Alpha virt. eigenvalues --    0.11909   0.13055   0.13501   0.14531   0.15551
 Alpha virt. eigenvalues --    0.16835   0.18042   0.18838   0.19149   0.20087
 Alpha virt. eigenvalues --    0.21096   0.21719   0.24225   0.24703   0.25028
 Alpha virt. eigenvalues --    0.26832   0.27736   0.28623   0.28957   0.29572
 Alpha virt. eigenvalues --    0.31107   0.31226   0.31549   0.33702   0.34548
 Alpha virt. eigenvalues --    0.34834   0.36294   0.36898   0.38151   0.38554
 Alpha virt. eigenvalues --    0.38823   0.40437   0.40778   0.41385   0.41843
 Alpha virt. eigenvalues --    0.42095   0.43318   0.43783   0.44504   0.45764
 Alpha virt. eigenvalues --    0.47088   0.48302   0.48645   0.48741   0.50016
 Alpha virt. eigenvalues --    0.50826   0.50907   0.52192   0.53446   0.53845
 Alpha virt. eigenvalues --    0.55776   0.55956   0.56502   0.57308   0.58089
 Alpha virt. eigenvalues --    0.59026   0.61084   0.61404   0.63662   0.65487
 Alpha virt. eigenvalues --    0.66134   0.68487   0.69018   0.70708   0.71194
 Alpha virt. eigenvalues --    0.72809   0.74676   0.75088   0.77456   0.78414
 Alpha virt. eigenvalues --    0.79347   0.79831   0.81830   0.83941   0.84676
 Alpha virt. eigenvalues --    0.88454   0.89873   0.91990   0.93007   0.95596
 Alpha virt. eigenvalues --    0.97115   0.99348   1.00264   1.03492   1.04220
 Alpha virt. eigenvalues --    1.07366   1.07684   1.08386   1.11082   1.11805
 Alpha virt. eigenvalues --    1.15556   1.16013   1.17629   1.18992   1.19584
 Alpha virt. eigenvalues --    1.23157   1.26393   1.27785   1.28611   1.33484
 Alpha virt. eigenvalues --    1.35691   1.38507   1.42003   1.44577   1.45732
 Alpha virt. eigenvalues --    1.51662   1.53245   1.56070   1.60132   1.62409
 Alpha virt. eigenvalues --    1.65606   1.70840   1.72955   1.75216   1.77896
 Alpha virt. eigenvalues --    1.80045   1.81286   1.86125   1.87137   1.90813
 Alpha virt. eigenvalues --    1.91424   1.92912   1.96134   1.98526   1.99970
 Alpha virt. eigenvalues --    2.00524   2.04821   2.05402   2.07526   2.09653
 Alpha virt. eigenvalues --    2.11926   2.14855   2.19379   2.20899   2.22924
 Alpha virt. eigenvalues --    2.24820   2.27393   2.30299   2.33305   2.35696
 Alpha virt. eigenvalues --    2.37048   2.41731   2.45959   2.50730   2.53419
 Alpha virt. eigenvalues --    2.59978   2.64157   2.66630   2.80042   2.89171
 Alpha virt. eigenvalues --    2.93737   2.95616   2.97989   3.03163   3.06291
 Alpha virt. eigenvalues --    3.08658   3.13785   3.16269   3.21366   3.25494
 Alpha virt. eigenvalues --    3.34109   3.42618   3.51842   3.59688   3.67890
 Alpha virt. eigenvalues --    3.88009   4.00172
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.894027   0.317326   0.147397  -0.013893  -0.128892  -0.030633
     2  S    0.317326  15.770761  -0.192850  -0.005552   0.026085   0.006590
     3  C    0.147397  -0.192850   6.163320   0.142581  -0.389219  -0.055015
     4  N   -0.013893  -0.005552   0.142581   7.022378  -0.204396   0.027740
     5  C   -0.128892   0.026085  -0.389219  -0.204396   5.804731   0.434067
     6  O   -0.030633   0.006590  -0.055015   0.027740   0.434067   7.879204
     7  O   -0.001533   0.003903  -0.049104  -0.005259   0.228098   0.012321
     8  H    0.042868  -0.010705   0.266633   0.026981  -0.040076  -0.012309
     9  H    0.337928  -0.050886   0.013552  -0.003282   0.033676  -0.000167
    10  H    0.405961   0.001723   0.030299  -0.003373  -0.047053  -0.007286
    11  H    0.007029   0.000289  -0.025944  -0.021940   0.100486  -0.018972
    12  H   -0.047612   0.014463   0.038126   0.192139   0.060900  -0.010107
    13  H   -0.002422   0.005971   0.117456   0.044183   0.016210  -0.000617
    14  H    0.002504   0.329355  -0.009478  -0.000729   0.005590   0.000201
               7          8          9         10         11         12
     1  C   -0.001533   0.042868   0.337928   0.405961   0.007029  -0.047612
     2  S    0.003903  -0.010705  -0.050886   0.001723   0.000289   0.014463
     3  C   -0.049104   0.266633   0.013552   0.030299  -0.025944   0.038126
     4  N   -0.005259   0.026981  -0.003282  -0.003373  -0.021940   0.192139
     5  C    0.228098  -0.040076   0.033676  -0.047053   0.100486   0.060900
     6  O    0.012321  -0.012309  -0.000167  -0.007286  -0.018972  -0.010107
     7  O    7.850385  -0.003977  -0.008758   0.005471   0.216297  -0.010585
     8  H   -0.003977   0.731547   0.011043   0.003338  -0.005088   0.007759
     9  H   -0.008758   0.011043   0.585929  -0.007343   0.003406  -0.007187
    10  H    0.005471   0.003338  -0.007343   0.600361  -0.000125   0.003111
    11  H    0.216297  -0.005088   0.003406  -0.000125   0.490148  -0.029706
    12  H   -0.010585   0.007759  -0.007187   0.003111  -0.029706   0.737043
    13  H    0.002931  -0.026547   0.000350   0.000305   0.009410  -0.101553
    14  H   -0.000406  -0.004368   0.004754  -0.011791   0.000154  -0.000943
              13         14
     1  C   -0.002422   0.002504
     2  S    0.005971   0.329355
     3  C    0.117456  -0.009478
     4  N    0.044183  -0.000729
     5  C    0.016210   0.005590
     6  O   -0.000617   0.000201
     7  O    0.002931  -0.000406
     8  H   -0.026547  -0.004368
     9  H    0.000350   0.004754
    10  H    0.000305  -0.011791
    11  H    0.009410   0.000154
    12  H   -0.101553  -0.000943
    13  H    0.809047   0.002110
    14  H    0.002110   0.454338
 Mulliken charges:
               1
     1  C    0.069944
     2  S   -0.216473
     3  C   -0.197755
     4  N   -0.197576
     5  C    0.099792
     6  O   -0.225017
     7  O   -0.239785
     8  H    0.012901
     9  H    0.086986
    10  H    0.026402
    11  H    0.274557
    12  H    0.154150
    13  H    0.123165
    14  H    0.228709
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.183332
     2  S    0.012236
     3  C   -0.184854
     4  N    0.079739
     5  C    0.099792
     6  O   -0.225017
     7  O    0.034772
 Electronic spatial extent (au):  <R**2>=           1133.6475
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.7253    Y=              2.8341    Z=              0.4685  Tot=              3.9597
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -63.6338   YY=            -51.7779   ZZ=            -45.0067
   XY=              4.8718   XZ=             -2.0919   YZ=             -1.4803
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.1610   YY=              1.6949   ZZ=              8.4661
   XY=              4.8718   XZ=             -2.0919   YZ=             -1.4803
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -2.5674  YYY=             14.6224  ZZZ=             -0.2566  XYY=             -3.9119
  XXY=             10.8840  XXZ=              9.5718  XZZ=              0.1603  YZZ=              1.7495
  YYZ=             -1.0640  XYZ=              1.8687
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1183.5504 YYYY=           -306.9671 ZZZZ=            -77.5209 XXXY=             12.1088
 XXXZ=            -25.7000 YYYX=             11.6860 YYYZ=             -3.2197 ZZZX=             -3.9095
 ZZZY=             -4.9238 XXYY=           -247.2624 XXZZ=           -183.6055 YYZZ=            -61.1240
 XXYZ=             -7.1376 YYXZ=             -3.2871 ZZXY=              0.7213
 N-N= 3.742313020602D+02 E-N=-2.448929305036D+03  KE= 7.165780182589D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 21:45:23 2021, MaxMem=  5368709120 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.03347218D+00 1.11948957D+00 1.69205143D-01
 Polarizability= 8.30750922D+01-4.34967656D-01 6.79882038D+01
                -2.54365063D+00-4.49004461D-01 5.49928389D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        1.1721    1.1806        0.2571    0.2507
 2     -1.1721   -1.1806       -0.1345   -0.1362       -6.8625   -6.8805
 3     -0.2571   -0.2507       14.3192   14.3425        0.1355    0.1362
 4      0.1345    0.1362        0.0000    0.0000       -0.2561   -0.2507
 5     -7.4567   -7.4620        0.2561    0.2507        1.1747    1.1806
 6     -0.1355   -0.1362       -1.1747   -1.1806       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -3.5419   -3.5419        0.7521    0.7521
 2      0.4085    0.4085       -0.0000    0.0000        0.7521    0.7521
 3      0.4085    0.4085       -3.5419   -3.5419        0.0000    0.0000
 4     -3.5419   -3.5419       -0.4085   -0.4085      -20.6414  -20.6414
 5     -0.7521   -0.7521       43.0274   43.0274        0.4085    0.4085
 6    -22.3860  -22.3860        0.7521    0.7521        3.5419    3.5419
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.1943    0.0000       -5.1960   -4.7225       -0.8850   -1.0028
 2      5.4646    4.7225        0.5091    0.5447       27.8875   27.5218
 3      1.1329    1.0028      -56.9695  -57.3699       -0.4171   -0.5447
 4     -0.1112   -0.5447       -0.4307    0.0000        1.0311    1.0028
 5     29.6297   29.8481       -0.7408   -1.0028       -4.7264   -4.7225
 6      0.5410    0.5447        5.3669    4.7225       -0.1236    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.2991    0.0000        0.8907    0.9627       -9.1222   -9.1157
 2     -0.8371   -0.9627      -23.9525  -23.0976        3.6310    4.1667
 3      9.3139    9.1157        4.1374    3.4722       23.6536   23.0976
 4     23.3709   23.0976       -0.4652    0.0000        8.9689    9.1157
 5     -5.9566   -7.6390      -12.0185   -9.1157        0.8859    0.9627
 6    -23.4598  -23.0976       -0.6135   -0.9627       -0.1701    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     20.2843   19.8050        4.0356    4.2560        6.6625    6.6071
 2     53.4877   52.5422        1.0783    1.7245        6.8379    6.6071
 3     53.5701   52.5422        3.6397    4.2560       10.4414   10.3572
 4      2.3753    2.5315      -32.8932  -32.7372       -2.2095   -2.0165
 5      4.1297    3.7501       12.0744   11.7848       32.2530   32.7372
 6     -7.7051   -9.7682       -8.4784   -3.7501       -3.8823   -2.5315
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.0780   -2.7920    0.0030    0.0036    0.0039    2.4853
 Low frequencies ---   65.7931   92.6053  174.4698
 Diagonal vibrational polarizability:
       31.0331761      29.6485797      29.4927433
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     65.7910                92.6051               174.4698
 Red. masses --      4.9470                 3.0491                 5.6630
 Frc consts  --      0.0126                 0.0154                 0.1016
 IR Inten    --      1.5462                 6.9247                15.7399
 RamAct Fr= 1--      0.3346                 0.6368                 0.4458
  Dep-P Fr= 1--      0.7494                 0.7399                 0.7246
  Dep-U Fr= 1--      0.8567                 0.8505                 0.8403
 Alpha2 Fr= 1--      0.0000                 0.0001                 0.0002
 Beta2  Fr= 1--      0.0478                 0.0903                 0.0624
 AlphaG Fr= 1--      0.0002                -0.0004                -0.0005
 Gamma2 Fr= 1--      0.1382                 0.8366                -0.0794
 Delta2 Fr= 1--      0.0312                 0.3040                -0.0630
 Raman1 Fr= 1--       1.338                  2.547                  1.783
 ROA1   Fr= 1--      14.265                 90.037                 -9.638
 CID1   Fr= 1--      10.658                 35.345                 -5.404
 Raman2 Fr= 1--       0.573                  1.083                  0.749
 ROA2   Fr= 1--       3.066                 17.645                 -1.401
 CID2   Fr= 1--       5.348                 16.289                 -1.870
 Raman3 Fr= 1--       1.147                  2.166                  1.499
 ROA3   Fr= 1--      14.265                 90.037                 -9.638
 CID3   Fr= 1--      12.440                 41.559                 -6.431
 RC180  Fr= 1--       0.713                  0.701                  0.681
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05   0.03     0.00  -0.15   0.22    -0.08  -0.07  -0.22
     2  16    -0.01   0.00   0.08     0.01   0.09  -0.09     0.04   0.17   0.09
     3   6    -0.01   0.02  -0.10     0.01  -0.07   0.10    -0.04  -0.20  -0.13
     4   7     0.01  -0.02  -0.24    -0.08  -0.08   0.05    -0.13  -0.17  -0.02
     5   6    -0.00   0.01  -0.01     0.02   0.00  -0.02     0.05  -0.04  -0.01
     6   8    -0.02   0.02  -0.23     0.08   0.02  -0.11     0.24  -0.01   0.12
     7   8     0.05   0.01   0.36    -0.03   0.06  -0.04    -0.09   0.11   0.05
     8   1     0.00   0.16  -0.09     0.10  -0.03   0.12    -0.10  -0.29  -0.14
     9   1    -0.09  -0.16   0.02     0.11  -0.42   0.21    -0.17   0.11  -0.22
    10   1    -0.03  -0.02   0.13    -0.11  -0.10   0.48    -0.20  -0.13  -0.39
    11   1     0.06   0.02   0.33    -0.07   0.03   0.02    -0.25   0.04   0.00
    12   1     0.30  -0.14  -0.31    -0.08  -0.14   0.04    -0.12  -0.11  -0.02
    13   1    -0.18  -0.03  -0.51    -0.14  -0.13   0.01    -0.18  -0.27   0.00
    14   1     0.06   0.11   0.12    -0.14   0.50   0.05     0.05  -0.28  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --    211.3663               264.3713               295.8078
 Red. masses --      1.0950                 6.8719                 1.1817
 Frc consts  --      0.0288                 0.2830                 0.0609
 IR Inten    --     14.5999                 9.3388                20.6995
 RamAct Fr= 1--      1.1740                 3.4568                 0.6188
  Dep-P Fr= 1--      0.5694                 0.2094                 0.3754
  Dep-U Fr= 1--      0.7256                 0.3463                 0.5458
 Alpha2 Fr= 1--      0.0040                 0.0458                 0.0050
 Beta2  Fr= 1--      0.1420                 0.1995                 0.0563
 AlphaG Fr= 1--      0.0027                -0.0107                -0.0020
 Gamma2 Fr= 1--     -0.5837                -0.1641                -0.3931
 Delta2 Fr= 1--      0.0546                 0.0381                -0.0706
 Raman1 Fr= 1--       4.696                 13.827                  2.475
 ROA1   Fr= 1--     -54.285                -14.537                -39.995
 CID1   Fr= 1--     -11.559                 -1.051                -16.158
 Raman2 Fr= 1--       1.704                  2.394                  0.676
 ROA2   Fr= 1--     -14.445                 -4.244                 -8.868
 CID2   Fr= 1--      -8.479                 -1.772                -13.128
 Raman3 Fr= 1--       3.408                  4.789                  1.351
 ROA3   Fr= 1--     -54.285                -14.537                -39.995
 CID3   Fr= 1--     -15.931                 -3.036                -29.602
 RC180  Fr= 1--       0.451                 -0.307                  0.092
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.05     0.14  -0.09  -0.07    -0.01   0.02  -0.01
     2  16     0.00  -0.02   0.00     0.30   0.04   0.02    -0.03  -0.01   0.00
     3   6    -0.01  -0.01  -0.03    -0.06   0.02   0.02    -0.00  -0.01   0.03
     4   7    -0.00   0.01   0.02    -0.25   0.01   0.03     0.04  -0.01   0.06
     5   6    -0.01  -0.01  -0.01    -0.14   0.05   0.03    -0.00   0.00   0.02
     6   8     0.00  -0.01   0.02    -0.30   0.02  -0.00     0.02   0.01   0.01
     7   8    -0.01   0.00   0.01    -0.06  -0.05  -0.03    -0.00   0.01  -0.06
     8   1    -0.02  -0.05  -0.04    -0.14  -0.01   0.01    -0.03  -0.02   0.03
     9   1    -0.05   0.05  -0.06     0.20  -0.08  -0.06    -0.02   0.07  -0.01
    10   1     0.03  -0.00  -0.09     0.16  -0.08  -0.05    -0.02   0.00  -0.06
    11   1    -0.02  -0.00   0.00     0.07  -0.00   0.09     0.06   0.02   0.17
    12   1    -0.06   0.05   0.04     0.06  -0.05  -0.04     0.71  -0.06  -0.08
    13   1     0.03   0.00   0.08    -0.59  -0.20  -0.24    -0.43  -0.16  -0.46
    14   1     0.41   0.83   0.32     0.30  -0.14  -0.05     0.02   0.08   0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --    349.7414               423.0823               519.6032
 Red. masses --      4.1262                 2.3872                 6.3129
 Frc consts  --      0.2974                 0.2518                 1.0042
 IR Inten    --     12.6644                 3.7230                 1.4243
 RamAct Fr= 1--      2.5579                 0.3871                 2.3637
  Dep-P Fr= 1--      0.1684                 0.7463                 0.7499
  Dep-U Fr= 1--      0.2882                 0.8547                 0.8571
 Alpha2 Fr= 1--      0.0377                 0.0000                 0.0000
 Beta2  Fr= 1--      0.1229                 0.0552                 0.3376
 AlphaG Fr= 1--      0.0062                -0.0005                -0.0006
 Gamma2 Fr= 1--     -0.0964                -0.5828                 0.8012
 Delta2 Fr= 1--     -0.1452                -0.1575                 0.3927
 Raman1 Fr= 1--      10.231                  1.549                  9.455
 ROA1   Fr= 1--     -13.901                -60.992                 89.478
 CID1   Fr= 1--      -1.359                -39.386                  9.464
 Raman2 Fr= 1--       1.474                  0.662                  4.052
 ROA2   Fr= 1--      -1.152                -12.727                 16.087
 CID2   Fr= 1--      -0.781                -19.231                  3.970
 Raman3 Fr= 1--       2.949                  1.324                  8.104
 ROA3   Fr= 1--     -13.901                -60.992                 89.478
 CID3   Fr= 1--      -4.714                -46.080                 11.042
 RC180  Fr= 1--      -0.424                  0.709                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.04  -0.01     0.04   0.15   0.00     0.03   0.16   0.11
     2  16    -0.07   0.01   0.00    -0.02  -0.00  -0.01     0.06  -0.02  -0.01
     3   6     0.04   0.04  -0.13     0.01   0.00   0.19    -0.02   0.16  -0.07
     4   7    -0.25   0.07   0.07    -0.13  -0.08  -0.10    -0.15   0.27   0.00
     5   6     0.09   0.04  -0.08     0.04  -0.02   0.10    -0.04  -0.22  -0.07
     6   8     0.01   0.03   0.07     0.05  -0.01  -0.06     0.28  -0.19  -0.01
     7   8     0.29  -0.12   0.01     0.05  -0.04  -0.02    -0.21  -0.12   0.04
     8   1     0.14  -0.08  -0.11    -0.01   0.09   0.19     0.09   0.24  -0.05
     9   1    -0.11  -0.17  -0.02     0.10   0.58   0.03     0.03  -0.02   0.10
    10   1    -0.06  -0.01   0.11     0.03   0.04  -0.41     0.14   0.21   0.25
    11   1     0.56  -0.02   0.03     0.09  -0.02  -0.10    -0.23  -0.14   0.13
    12   1    -0.17   0.18   0.07    -0.32  -0.38  -0.10     0.03   0.34  -0.03
    13   1    -0.48  -0.24   0.06    -0.12  -0.03  -0.13    -0.43  -0.01  -0.10
    14   1    -0.10   0.01   0.00     0.05   0.11   0.03    -0.03  -0.04  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    595.4732               685.2120               764.8085
 Red. masses --      3.5593                 4.3162                 3.1438
 Frc consts  --      0.7436                 1.1940                 1.0835
 IR Inten    --      9.0443                 9.4853                 5.0737
 RamAct Fr= 1--      1.0262                12.1219                 1.9370
  Dep-P Fr= 1--      0.2592                 0.1789                 0.2910
  Dep-U Fr= 1--      0.4116                 0.3036                 0.4508
 Alpha2 Fr= 1--      0.0119                 0.1740                 0.0204
 Beta2  Fr= 1--      0.0704                 0.6133                 0.1455
 AlphaG Fr= 1--      0.0159                 0.0493                 0.0115
 Gamma2 Fr= 1--      0.9056                -0.0147                -0.6995
 Delta2 Fr= 1--      0.3217                -0.0865                 0.0321
 Raman1 Fr= 1--       4.105                 48.488                  7.748
 ROA1   Fr= 1--      97.235                 -4.184                -66.121
 CID1   Fr= 1--      23.688                 -0.086                 -8.534
 Raman2 Fr= 1--       0.845                  7.360                  1.746
 ROA2   Fr= 1--      19.161                  0.338                -17.044
 CID2   Fr= 1--      22.680                  0.046                 -9.760
 Raman3 Fr= 1--       1.690                 14.719                  3.493
 ROA3   Fr= 1--      97.235                 -4.184                -66.121
 CID3   Fr= 1--      57.546                 -0.284                -18.932
 RC180  Fr= 1--      -0.177                 -0.393                 -0.098
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.13  -0.11     0.27  -0.08  -0.14     0.18   0.04  -0.05
     2  16     0.01   0.01   0.01    -0.14   0.04   0.03    -0.06   0.02   0.01
     3   6    -0.20   0.05   0.06     0.13   0.02  -0.01     0.01   0.00   0.04
     4   7     0.02   0.07  -0.01    -0.04   0.08  -0.01     0.03  -0.08   0.01
     5   6    -0.06   0.03   0.23     0.14  -0.07   0.19    -0.16   0.07  -0.17
     6   8     0.14   0.08  -0.09    -0.08  -0.13  -0.06     0.07   0.13   0.04
     7   8     0.05  -0.13  -0.07    -0.03   0.10  -0.04    -0.07  -0.14   0.05
     8   1    -0.58   0.12   0.00    -0.14   0.06  -0.05     0.16  -0.11   0.06
     9   1     0.01  -0.32  -0.11     0.39  -0.42  -0.15     0.46  -0.24  -0.04
    10   1    -0.05  -0.08   0.12     0.13   0.01   0.27     0.08   0.12   0.28
    11   1     0.29  -0.03   0.01    -0.27  -0.01   0.04     0.19  -0.01  -0.11
    12   1     0.04   0.13  -0.00    -0.13   0.05   0.00    -0.07  -0.24   0.01
    13   1     0.24   0.32   0.05    -0.19  -0.15   0.01    -0.00  -0.07  -0.04
    14   1     0.19  -0.06  -0.01     0.36  -0.11  -0.01     0.52  -0.17  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    790.9931               846.4274               854.4940
 Red. masses --      1.7628                 1.2455                 2.5915
 Frc consts  --      0.6498                 0.5258                 1.1149
 IR Inten    --      4.1367               104.4655                19.2368
 RamAct Fr= 1--      7.0171                 1.1072                 9.3170
  Dep-P Fr= 1--      0.1481                 0.3929                 0.1030
  Dep-U Fr= 1--      0.2580                 0.5642                 0.1868
 Alpha2 Fr= 1--      0.1090                 0.0084                 0.1619
 Beta2  Fr= 1--      0.3017                 0.1041                 0.2901
 AlphaG Fr= 1--     -0.0200                -0.0337                -0.0012
 Gamma2 Fr= 1--      0.1687                -0.4656                -1.1936
 Delta2 Fr= 1--     -0.4666                -0.1063                -0.0244
 Raman1 Fr= 1--      28.068                  4.429                 37.268
 ROA1   Fr= 1--       1.261                -48.098               -115.370
 CID1   Fr= 1--       0.045                -10.860                 -3.096
 Raman2 Fr= 1--       3.620                  1.249                  3.481
 ROA2   Fr= 1--       7.782                -10.324                -28.453
 CID2   Fr= 1--       2.149                 -8.264                 -8.174
 Raman3 Fr= 1--       7.241                  2.499                  6.962
 ROA3   Fr= 1--       1.261                -48.098               -115.370
 CID3   Fr= 1--       0.174                -19.250                -16.572
 RC180  Fr= 1--      -0.484                  0.128                 -0.626
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.17  -0.01     0.04   0.05   0.02    -0.01   0.11   0.02
     2  16     0.03  -0.02  -0.01    -0.00  -0.00   0.00     0.01  -0.02  -0.00
     3   6    -0.03  -0.00  -0.00     0.01   0.01  -0.05     0.14  -0.04  -0.15
     4   7    -0.02  -0.07   0.01    -0.03  -0.08  -0.03     0.06  -0.04   0.01
     5   6     0.05  -0.02   0.02    -0.01   0.01   0.02    -0.05   0.05   0.21
     6   8    -0.02  -0.04  -0.01     0.00   0.01   0.01     0.01   0.09  -0.05
     7   8     0.05   0.05  -0.01    -0.01  -0.01  -0.05    -0.08  -0.08  -0.01
     8   1    -0.09  -0.05  -0.01    -0.02   0.04  -0.05     0.00  -0.05  -0.16
     9   1     0.09  -0.37  -0.02     0.01   0.02   0.02    -0.23  -0.09  -0.01
    10   1    -0.33   0.27   0.46     0.06   0.06   0.05    -0.01   0.14   0.14
    11   1    -0.05   0.01  -0.04     0.11  -0.00   0.93     0.10   0.01  -0.27
    12   1     0.00  -0.10   0.01     0.02   0.13  -0.00    -0.29  -0.04   0.07
    13   1     0.00  -0.02  -0.01     0.20   0.03   0.17    -0.30  -0.59   0.08
    14   1     0.57  -0.20  -0.07    -0.06   0.03   0.01    -0.32   0.10   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --    893.1814               964.1480              1057.8680
 Red. masses --      1.7083                 1.4025                 1.8740
 Frc consts  --      0.8030                 0.7682                 1.2356
 IR Inten    --     95.5567                47.3243                55.1036
 RamAct Fr= 1--      3.3081                 3.6628                 1.0015
  Dep-P Fr= 1--      0.7262                 0.3948                 0.4450
  Dep-U Fr= 1--      0.8414                 0.5661                 0.6159
 Alpha2 Fr= 1--      0.0013                 0.0276                 0.0063
 Beta2  Fr= 1--      0.4639                 0.3456                 0.1028
 AlphaG Fr= 1--     -0.0101                -0.0279                 0.0208
 Gamma2 Fr= 1--      0.1681                 0.1708                -0.1066
 Delta2 Fr= 1--      0.2587                 0.5122                -0.1264
 Raman1 Fr= 1--      13.232                 14.651                  4.006
 ROA1   Fr= 1--      24.421                 32.786                -14.273
 CID1   Fr= 1--       1.846                  2.238                 -3.563
 Raman2 Fr= 1--       5.567                  4.147                  1.234
 ROA2   Fr= 1--       1.966                  0.001                 -1.547
 CID2   Fr= 1--       0.353                  0.000                 -1.254
 Raman3 Fr= 1--      11.134                  8.295                  2.467
 ROA3   Fr= 1--      24.421                 32.786                -14.273
 CID3   Fr= 1--       2.193                  3.953                 -5.785
 RC180  Fr= 1--       0.683                  0.132                  0.232
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.07  -0.02    -0.06  -0.06   0.07    -0.04   0.02  -0.13
     2  16     0.00  -0.00  -0.01    -0.01   0.01  -0.02     0.01  -0.02   0.01
     3   6     0.06  -0.05   0.08     0.10  -0.01  -0.03     0.16   0.00   0.09
     4   7     0.09   0.14  -0.03    -0.05  -0.01  -0.02    -0.08   0.03  -0.01
     5   6    -0.02   0.00  -0.03    -0.00   0.02   0.06     0.05   0.03  -0.00
     6   8    -0.00   0.01   0.02    -0.00   0.03  -0.01    -0.01   0.04   0.00
     7   8    -0.02  -0.00  -0.02    -0.04  -0.03   0.00    -0.06  -0.06   0.01
     8   1     0.12  -0.03   0.09     0.31   0.20   0.01     0.22  -0.23   0.08
     9   1     0.01  -0.01  -0.01     0.09   0.23   0.10    -0.08  -0.31  -0.15
    10   1    -0.25  -0.11  -0.10    -0.22  -0.15  -0.22    -0.40   0.04   0.13
    11   1     0.11   0.03   0.50    -0.01  -0.02  -0.12    -0.07  -0.06   0.04
    12   1    -0.50  -0.29   0.01     0.28   0.38  -0.02     0.22  -0.10  -0.06
    13   1    -0.26  -0.26  -0.08     0.12   0.06   0.14     0.21   0.47  -0.07
    14   1     0.28  -0.11  -0.04     0.56  -0.19  -0.08    -0.39   0.15   0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1126.3624              1149.3501              1211.1985
 Red. masses --      3.5170                 1.2127                 2.3076
 Frc consts  --      2.6289                 0.9438                 1.9945
 IR Inten    --      7.4557                10.2398                17.8265
 RamAct Fr= 1--      1.8427                 5.2806                 3.4915
  Dep-P Fr= 1--      0.7458                 0.5643                 0.3023
  Dep-U Fr= 1--      0.8544                 0.7215                 0.4643
 Alpha2 Fr= 1--      0.0001                 0.0186                 0.0356
 Beta2  Fr= 1--      0.2624                 0.6350                 0.2702
 AlphaG Fr= 1--      0.0001                -0.0101                 0.0123
 Gamma2 Fr= 1--      0.1321                 1.5880                -0.6084
 Delta2 Fr= 1--     -0.3521                 0.6396                -0.2274
 Raman1 Fr= 1--       7.371                 21.122                 13.966
 ROA1   Fr= 1--       1.411                172.911                -65.679
 CID1   Fr= 1--       0.191                  8.186                 -4.703
 Raman2 Fr= 1--       3.149                  7.620                  3.242
 ROA2   Fr= 1--       5.986                 32.994                -12.782
 CID2   Fr= 1--       1.901                  4.330                 -3.943
 Raman3 Fr= 1--       6.297                 15.240                  6.484
 ROA3   Fr= 1--       1.411                172.911                -65.679
 CID3   Fr= 1--       0.224                 11.346                -10.130
 RC180  Fr= 1--       0.709                  0.443                 -0.071
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11  -0.11  -0.11    -0.02  -0.02   0.05    -0.01   0.00   0.01
     2  16     0.01   0.00  -0.00    -0.01   0.01  -0.01     0.00  -0.00  -0.00
     3   6     0.09   0.36   0.05     0.01   0.03  -0.05    -0.04  -0.01   0.04
     4   7     0.02  -0.17   0.06    -0.02   0.01   0.04     0.02  -0.02  -0.01
     5   6    -0.03  -0.03  -0.03     0.06   0.02   0.03     0.25   0.08  -0.09
     6   8     0.02  -0.05   0.00    -0.01   0.01  -0.01    -0.03   0.08   0.01
     7   8    -0.02   0.02   0.01    -0.03  -0.03  -0.00    -0.06  -0.12   0.01
     8   1     0.14   0.63   0.07     0.07  -0.38  -0.06    -0.49   0.35  -0.01
     9   1    -0.25  -0.15  -0.13    -0.40   0.02   0.02    -0.07   0.02   0.01
    10   1     0.23  -0.05  -0.04     0.49   0.02  -0.02    -0.04  -0.00  -0.00
    11   1     0.04   0.04  -0.02    -0.09  -0.06   0.06    -0.54  -0.31   0.07
    12   1    -0.10  -0.24   0.08    -0.04  -0.42  -0.01    -0.05   0.19   0.02
    13   1    -0.06  -0.32   0.09     0.06   0.32  -0.17    -0.13  -0.28   0.05
    14   1    -0.01  -0.01  -0.01     0.29  -0.13  -0.06     0.03  -0.01  -0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1253.4108              1272.4726              1334.2829
 Red. masses --      1.3544                 1.4041                 1.2913
 Frc consts  --      1.2537                 1.3395                 1.3545
 IR Inten    --      3.8577                 3.6113                 5.4484
 RamAct Fr= 1--      1.8245                 1.5906                 5.1194
  Dep-P Fr= 1--      0.4740                 0.5659                 0.5548
  Dep-U Fr= 1--      0.6431                 0.7228                 0.7136
 Alpha2 Fr= 1--      0.0101                 0.0055                 0.0190
 Beta2  Fr= 1--      0.1956                 0.1916                 0.6089
 AlphaG Fr= 1--      0.0363                -0.0135                -0.0399
 Gamma2 Fr= 1--     -0.2634                -1.1175                 0.4069
 Delta2 Fr= 1--     -0.7476                 0.0771                 0.1384
 Raman1 Fr= 1--       7.298                  6.362                 20.478
 ROA1   Fr= 1--     -49.209               -104.817                 43.489
 CID1   Fr= 1--      -6.743                -16.474                  2.124
 Raman2 Fr= 1--       2.347                  2.299                  7.307
 ROA2   Fr= 1--      -0.341                -27.438                  8.658
 CID2   Fr= 1--      -0.145                -11.932                  1.185
 Raman3 Fr= 1--       4.694                  4.599                 14.614
 ROA3   Fr= 1--     -49.209               -104.817                 43.489
 CID3   Fr= 1--     -10.484                -22.792                  2.976
 RC180  Fr= 1--       0.286                  0.446                  0.427
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.01  -0.02    -0.10   0.02  -0.05    -0.09  -0.02   0.03
     2  16     0.01  -0.00   0.01    -0.00   0.01   0.00    -0.00  -0.00   0.01
     3   6    -0.10   0.02  -0.08     0.03  -0.09   0.09     0.11   0.02  -0.04
     4   7     0.02  -0.01   0.03    -0.01   0.02  -0.05    -0.01  -0.00   0.02
     5   6     0.07   0.02   0.05    -0.02   0.00  -0.00    -0.00   0.01  -0.02
     6   8    -0.01   0.02  -0.01    -0.00   0.01   0.00     0.00  -0.01   0.00
     7   8    -0.00  -0.03  -0.01     0.01   0.00   0.00    -0.02   0.00   0.01
     8   1     0.62   0.04   0.03     0.17   0.04   0.12    -0.63  -0.15  -0.16
     9   1     0.66   0.04   0.03     0.09  -0.16  -0.05     0.64   0.10   0.09
    10   1     0.04   0.00  -0.03     0.82   0.16   0.13     0.15  -0.02  -0.09
    11   1    -0.18  -0.10   0.05    -0.01  -0.00  -0.01     0.14   0.07  -0.03
    12   1    -0.09  -0.18   0.02     0.10   0.34  -0.03     0.02  -0.14  -0.01
    13   1    -0.04   0.06  -0.10    -0.01  -0.16   0.12     0.04   0.11  -0.03
    14   1    -0.18   0.07   0.03    -0.01   0.00  -0.00    -0.06   0.03   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1397.8206              1406.2648              1470.3141
 Red. masses --      1.2720                 1.6349                 1.0902
 Frc consts  --      1.4643                 1.9049                 1.3886
 IR Inten    --     17.2828               435.7402                 6.6194
 RamAct Fr= 1--      6.5873                 3.6275                 4.6628
  Dep-P Fr= 1--      0.7052                 0.0961                 0.7277
  Dep-U Fr= 1--      0.8271                 0.1753                 0.8424
 Alpha2 Fr= 1--      0.0051                 0.0641                 0.0018
 Beta2  Fr= 1--      0.9081                 0.1060                 0.6547
 AlphaG Fr= 1--     -0.0118                -0.0833                 0.0080
 Gamma2 Fr= 1--      1.3009                -0.1725                -0.0900
 Delta2 Fr= 1--     -0.8813                -0.1019                -0.0808
 Raman1 Fr= 1--      26.349                 14.510                 18.651
 ROA1   Fr= 1--      96.689                -19.822                -11.223
 CID1   Fr= 1--       3.670                 -1.366                 -0.602
 Raman2 Fr= 1--      10.897                  1.272                  7.856
 ROA2   Fr= 1--      38.272                 -3.325                 -1.513
 CID2   Fr= 1--       3.512                 -2.614                 -0.193
 Raman3 Fr= 1--      21.793                  2.544                 15.712
 ROA3   Fr= 1--      96.689                -19.822                -11.223
 CID3   Fr= 1--       4.437                 -7.791                 -0.714
 RC180  Fr= 1--       0.654                 -0.649                  0.685
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.00     0.00  -0.01  -0.01    -0.01  -0.06  -0.05
     2  16    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6     0.02  -0.12  -0.04    -0.07   0.02   0.02     0.02  -0.02  -0.01
     4   7    -0.02   0.02   0.06     0.02  -0.02  -0.02    -0.00   0.00   0.01
     5   6     0.01   0.01  -0.01     0.15   0.05  -0.01    -0.01  -0.00  -0.00
     6   8    -0.00  -0.01   0.00    -0.02  -0.06  -0.00     0.00   0.00  -0.00
     7   8    -0.02   0.00   0.00    -0.12  -0.01   0.01     0.00   0.00  -0.00
     8   1    -0.03   0.81  -0.01     0.11  -0.20   0.04    -0.02   0.11  -0.01
     9   1    -0.07  -0.15  -0.03    -0.02   0.06  -0.00    -0.04   0.68   0.01
    10   1     0.10   0.02  -0.07    -0.02   0.01   0.06    -0.02   0.15   0.70
    11   1     0.25   0.13  -0.01     0.82   0.41  -0.10    -0.01  -0.01   0.00
    12   1    -0.05  -0.28   0.03    -0.00   0.18   0.00    -0.02  -0.05   0.00
    13   1     0.05   0.30  -0.13    -0.00  -0.09   0.03     0.01   0.06  -0.03
    14   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.8256              1836.5748              2667.4054
 Red. masses --      1.0887                 9.8740                 1.0386
 Frc consts  --      1.7843                19.6229                 4.3538
 IR Inten    --     32.4082               304.2978                 2.0614
 RamAct Fr= 1--      2.8683                11.5149               131.0401
  Dep-P Fr= 1--      0.6558                 0.3119                 0.2078
  Dep-U Fr= 1--      0.7922                 0.4755                 0.3441
 Alpha2 Fr= 1--      0.0048                 0.1139                 1.7429
 Beta2  Fr= 1--      0.3787                 0.9125                 7.5158
 AlphaG Fr= 1--      0.0084                 0.1151                 0.5271
 Gamma2 Fr= 1--      0.1410                 0.0802                 0.2635
 Delta2 Fr= 1--      0.1374                 0.6080                -1.8553
 Raman1 Fr= 1--      11.473                 46.060                524.161
 ROA1   Fr= 1--      17.933                 27.157                -34.075
 CID1   Fr= 1--       1.563                  0.590                 -0.065
 Raman2 Fr= 1--       4.544                 10.950                 90.190
 ROA2   Fr= 1--       2.285                 -2.939                 21.165
 CID2   Fr= 1--       0.503                 -0.268                  0.235
 Raman3 Fr= 1--       9.089                 21.900                180.380
 ROA3   Fr= 1--      17.933                 27.157                -34.075
 CID3   Fr= 1--       1.973                  1.240                 -0.189
 RC180  Fr= 1--       0.584                 -0.049                 -0.312
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.00   0.00
     2  16     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6    -0.03  -0.01  -0.01     0.01  -0.04  -0.01    -0.00   0.00   0.00
     4   7    -0.03   0.06  -0.03     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     5   6     0.01   0.00  -0.00    -0.15   0.71   0.03     0.00  -0.00   0.00
     6   8    -0.00  -0.00   0.00     0.09  -0.44  -0.02    -0.00   0.00  -0.00
     7   8    -0.00  -0.00   0.00     0.04  -0.06  -0.01    -0.00   0.00   0.00
     8   1     0.02   0.03  -0.00     0.01   0.02   0.00     0.00   0.00   0.00
     9   1     0.01   0.02  -0.00    -0.02  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01   0.00   0.01    -0.05   0.01  -0.01    -0.00   0.00   0.00
    11   1     0.02   0.01  -0.02    -0.47  -0.18   0.06     0.00  -0.00  -0.00
    12   1     0.42  -0.54  -0.15     0.01   0.01  -0.00    -0.00  -0.00  -0.00
    13   1     0.16  -0.33   0.60    -0.02  -0.03  -0.01    -0.00   0.00  -0.00
    14   1    -0.00   0.01   0.00     0.01   0.00   0.00    -0.02  -0.34   0.94
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3037.6484              3063.6099              3139.6750
 Red. masses --      1.0816                 1.0679                 1.0978
 Frc consts  --      5.8801                 5.9053                 6.3760
 IR Inten    --      3.5507                 9.4489                 0.7170
 RamAct Fr= 1--    105.5089                46.9604                48.1084
  Dep-P Fr= 1--      0.1624                 0.0714                 0.3780
  Dep-U Fr= 1--      0.2794                 0.1333                 0.5487
 Alpha2 Fr= 1--      1.5804                 0.8813                 0.3848
 Beta2  Fr= 1--      4.9128                 1.0432                 4.3991
 AlphaG Fr= 1--     -0.6739                 0.2112                 0.0841
 Gamma2 Fr= 1--     -0.4376                -2.1180                -1.1215
 Delta2 Fr= 1--      1.9408                -0.9150                 0.6734
 Raman1 Fr= 1--     422.036                187.842                192.434
 ROA1   Fr= 1--      20.098               -232.605                -86.111
 CID1   Fr= 1--       0.048                 -1.238                 -0.447
 Raman2 Fr= 1--      58.953                 12.518                 52.790
 ROA2   Fr= 1--     -26.028                -43.511                -32.303
 CID2   Fr= 1--      -0.442                 -3.476                 -0.612
 Raman3 Fr= 1--     117.906                 25.036                105.580
 ROA3   Fr= 1--      20.098               -232.605                -86.111
 CID3   Fr= 1--       0.170                 -9.291                 -0.816
 RC180  Fr= 1--      -0.441                 -0.733                  0.097
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.02     0.01  -0.02  -0.07     0.01  -0.08   0.05
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.00  -0.08     0.00   0.00  -0.02    -0.00  -0.00   0.01
     4   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     5   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     8   1    -0.14  -0.04   0.94    -0.04  -0.01   0.29     0.01   0.00  -0.06
     9   1     0.03   0.02  -0.30    -0.07  -0.07   0.88     0.03   0.01  -0.32
    10   1     0.00  -0.05   0.02    -0.03   0.33  -0.10    -0.10   0.90  -0.23
    11   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    12   1    -0.00  -0.00  -0.02    -0.00  -0.01  -0.00     0.00   0.00   0.00
    13   1     0.01   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    14   1    -0.00   0.00  -0.01    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3467.7261              3487.9448              3571.1181
 Red. masses --      1.0631                 1.0539                 1.0898
 Frc consts  --      7.5319                 7.5544                 8.1884
 IR Inten    --    222.8811                 8.9176                 9.0376
 RamAct Fr= 1--     83.6383                46.5291                37.1039
  Dep-P Fr= 1--      0.0501                 0.1311                 0.5214
  Dep-U Fr= 1--      0.0955                 0.2319                 0.6854
 Alpha2 Fr= 1--      1.6516                 0.7543                 0.1652
 Beta2  Fr= 1--      1.3310                 1.7982                 4.2388
 AlphaG Fr= 1--      0.2872                 0.1439                 0.0063
 Gamma2 Fr= 1--      1.7469                -2.9459                 1.6256
 Delta2 Fr= 1--      2.0316                -2.2219                 0.7819
 Raman1 Fr= 1--     334.553                186.117                148.416
 ROA1   Fr= 1--     232.715               -353.907                181.074
 CID1   Fr= 1--       0.696                 -1.902                  1.220
 Raman2 Fr= 1--      15.973                 21.579                 50.866
 ROA2   Fr= 1--      25.673                -52.927                 32.758
 CID2   Fr= 1--       1.607                 -2.453                  0.644
 Raman3 Fr= 1--      31.945                 43.157                101.731
 ROA3   Fr= 1--     232.715               -353.907                181.074
 CID3   Fr= 1--       7.285                 -8.200                  1.780
 RC180  Fr= 1--      -0.809                 -0.536                  0.371
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     4   7     0.01  -0.01   0.01    -0.03   0.02  -0.04    -0.04   0.03   0.06
     5   6    -0.00  -0.01   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03  -0.05  -0.00     0.01  -0.02  -0.00     0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
     9   1    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    10   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.37   0.88   0.04    -0.12   0.27   0.01    -0.02   0.04   0.00
    12   1    -0.04   0.03  -0.24     0.13  -0.09   0.83    -0.09   0.05  -0.45
    13   1    -0.12   0.09   0.09     0.29  -0.22  -0.24     0.62  -0.45  -0.44
    14   1     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   398.534231548.408031876.37428
           X            0.99987   0.01548  -0.00540
           Y           -0.01550   0.99987  -0.00448
           Z            0.00533   0.00456   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21733     0.05594     0.04616
 Rotational constants (GHZ):           4.52845     1.16555     0.96182
 Zero-point vibrational energy     283577.5 (Joules/Mol)
                                   67.77664 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     94.66   133.24   251.02   304.11   380.37
          (Kelvin)            425.60   503.20   608.72   747.59   856.75
                              985.87  1100.39  1138.06  1217.82  1229.43
                             1285.09  1387.19  1522.04  1620.58  1653.66
                             1742.64  1803.38  1830.80  1919.74  2011.15
                             2023.30  2115.45  2399.63  2642.42  3837.80
                             4370.50  4407.85  4517.29  4989.28  5018.37
                             5138.04
 
 Zero-point correction=                           0.108009 (Hartree/Particle)
 Thermal correction to Energy=                    0.116116
 Thermal correction to Enthalpy=                  0.117060
 Thermal correction to Gibbs Free Energy=         0.074750
 Sum of electronic and zero-point Energies=           -722.018201
 Sum of electronic and thermal Energies=              -722.010093
 Sum of electronic and thermal Enthalpies=            -722.009149
 Sum of electronic and thermal Free Energies=         -722.051459
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.864             28.390             89.049
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.539
 Vibrational             71.087             22.429             20.223
 Vibration     1          0.597              1.971              4.275
 Vibration     2          0.602              1.954              3.604
 Vibration     3          0.627              1.874              2.387
 Vibration     4          0.643              1.824              2.032
 Vibration     5          0.671              1.738              1.633
 Vibration     6          0.690              1.682              1.441
 Vibration     7          0.727              1.576              1.167
 Vibration     8          0.785              1.420              0.882
 Vibration     9          0.875              1.207              0.611
 Vibration    10          0.953              1.041              0.458
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.414187D-34        -34.382803        -79.169330
 Total V=0       0.198528D+16         15.297821         35.224534
 Vib (Bot)       0.205484D-47        -47.687222       -109.803887
 Vib (Bot)    1  0.313655D+01          0.496452          1.143124
 Vib (Bot)    2  0.221921D+01          0.346199          0.797152
 Vib (Bot)    3  0.115337D+01          0.061969          0.142689
 Vib (Bot)    4  0.939161D+00         -0.027260         -0.062768
 Vib (Bot)    5  0.733102D+00         -0.134836         -0.310471
 Vib (Bot)    6  0.644414D+00         -0.190835         -0.439413
 Vib (Bot)    7  0.527619D+00         -0.277679         -0.639381
 Vib (Bot)    8  0.414044D+00         -0.382954         -0.881783
 Vib (Bot)    9  0.310761D+00         -0.507574         -1.168732
 Vib (Bot)   10  0.251924D+00         -0.598730         -1.378626
 Vib (V=0)       0.984922D+02          1.993402          4.589977
 Vib (V=0)    1  0.367615D+01          0.565394          1.301867
 Vib (V=0)    2  0.277484D+01          0.443238          1.020593
 Vib (V=0)    3  0.175709D+01          0.244793          0.563656
 Vib (V=0)    4  0.156397D+01          0.194227          0.447225
 Vib (V=0)    5  0.138738D+01          0.142195          0.327415
 Vib (V=0)    6  0.131564D+01          0.119137          0.274324
 Vib (V=0)    7  0.122690D+01          0.088809          0.204490
 Vib (V=0)    8  0.114918D+01          0.060387          0.139047
 Vib (V=0)    9  0.108870D+01          0.036910          0.084988
 Vib (V=0)   10  0.105988D+01          0.025257          0.058156
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.385195D+06          5.585681         12.861505
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33             2                            1     1      1 11 1 111 11  1                                     
     5  44           1 00             6                            8     6      4 43 3 222 11  0  9 888 77  6  5  5  4  3 22 21      
     7  86           4 63             6                            3     6      7 09 3 751 42  5  6 954 96  8  9  2  2  5 96 17  96  
     1  88           0 48             7                            7     8      0 68 4 231 96  8  4 346 15  5  5  0  3  0 64 14  36  
 
     X  XX           X XX             X                            X     X      X XX X XXX XX  X  X XXX XX  X  X  X  X  X XX XX  XX  
         X                                                         X              X            X  X X X                              
         X                                                         X              X            X    X X                              
         X                                                         X              X                 X X                              
         X                                                         X              X                   X                              
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000040284   -0.000018654   -0.000014589
      2       16          -0.000017962    0.000003084    0.000011358
      3        6           0.000032968    0.000019388   -0.000028402
      4        7           0.000005429   -0.000018961    0.000005621
      5        6          -0.000033123    0.000042202    0.000004663
      6        8           0.000008044   -0.000018855    0.000003999
      7        8          -0.000028011    0.000016553   -0.000006871
      8        1          -0.000004989   -0.000006240    0.000012765
      9        1          -0.000004685   -0.000000623    0.000001314
     10        1          -0.000007804    0.000007565    0.000008592
     11        1           0.000021025   -0.000029248    0.000005746
     12        1          -0.000007004    0.000001649   -0.000000521
     13        1          -0.000003716    0.000000048    0.000002203
     14        1          -0.000000457    0.000002091   -0.000005878
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000042202 RMS     0.000016662
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.897472D+02  0.501402D+00 -0.236124D+01
      2   0.501402D+00  0.759863D+02  0.272353D+00
      3  -0.236124D+01  0.272353D+00  0.610623D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.757770D+00  0.371831D+01 -0.201473D+01
      2   0.539741D+01 -0.132561D+01 -0.350082D+02
      3   0.297740D+01  0.119106D+02  0.249389D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.862247D+02 -0.216872D+01  0.340898D+01
      2   0.530148D+02  0.261290D+01 -0.694823D+01
      3   0.332099D+02 -0.444181D+00  0.353924D+01
      4  -0.190198D+01 -0.116011D+02  0.130572D+00
      5   0.775519D+01 -0.216965D+01 -0.641433D+02
      6   0.142252D+01  0.114807D+01  0.235405D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.887190D+01 -0.307508D+01 -0.195821D+01 -0.510598D+01 -0.171907D+01
      2  -0.307508D+01  0.309412D+00  0.368291D+00 -0.171907D+01  0.331976D+01
      3  -0.195821D+01  0.368291D+00  0.858920D-01  0.122056D+00 -0.793769D+00
                 6             7             8             9            10 
      1   0.122056D+00 -0.348827D+01 -0.147548D+00 -0.868223D+00 -0.169837D+02
      2  -0.793769D+00 -0.147548D+00 -0.182683D+01  0.845599D-01  0.239795D+01
      3  -0.346050D+00 -0.868223D+00  0.845599D-01  0.584813D+01  0.366039D+00
                11            12            13            14            15 
      1   0.239795D+01  0.366039D+00  0.464841D+01 -0.341639D+01 -0.167674D+00
      2  -0.287930D+01 -0.417454D+00 -0.341639D+01  0.907956D+00 -0.449740D+00
      3  -0.417454D+00 -0.134293D+01 -0.167674D+00 -0.449740D+00  0.284414D+01
                16            17            18            19            20 
      1  -0.572842D+00 -0.136848D+00 -0.229721D+01 -0.317869D+01  0.282270D+01
      2  -0.136848D+00 -0.117435D+01  0.276926D+01  0.282270D+01  0.997328D+00
      3  -0.229721D+01  0.276926D+01 -0.696502D+01  0.384465D+00  0.505379D+00
                21            22            23            24            25 
      1   0.384465D+00  0.572835D+01 -0.680976D-01 -0.146342D+00  0.198506D+01
      2   0.505379D+00 -0.680976D-01 -0.185613D+01  0.651031D+00  0.115271D+01
      3   0.648367D+00 -0.146342D+00  0.651031D+00  0.710257D+00  0.931975D+00
                26            27            28            29            30 
      1   0.115271D+01  0.931975D+00  0.263704D+01 -0.119691D+01 -0.117411D+01
      2   0.116036D+01  0.244470D+00 -0.119691D+01  0.214407D+01 -0.162423D+00
      3   0.244470D+00 -0.591013D+01 -0.117411D+01 -0.162423D+00  0.136036D+01
                31            32            33            34            35 
      1  -0.164601D+01  0.222697D+01  0.346942D+00 -0.150057D+01  0.149810D+00
      2   0.222697D+01  0.444469D+01 -0.494833D+00  0.149810D+00 -0.224773D+00
      3   0.346942D+00 -0.494833D+00 -0.807519D+00  0.140581D+01 -0.810321D+00
                36            37            38            39            40 
      1   0.140581D+01  0.442008D+01 -0.189260D+01  0.150534D+00 -0.152737D+01
      2  -0.810321D+00 -0.189260D+01 -0.103605D+01 -0.452461D-01 -0.176472D+01
      3   0.417682D+01  0.150534D+00 -0.452461D-01  0.355894D+00 -0.123899D+00
                41            42            43            44            45 
      1  -0.176472D+01 -0.123899D+00 -0.484396D-01 -0.321366D+00  0.272041D+00
      2   0.596600D+01  0.552679D-01 -0.321366D+00 -0.445371D+00  0.292064D+00
      3   0.552679D-01  0.606391D+00  0.272041D+00  0.292064D+00  0.370620D+00
                46            47            48            49            50 
      1   0.192094D+01 -0.328302D+01 -0.753814D-01 -0.421535D+01  0.270985D+01
      2  -0.328302D+01  0.252813D+01 -0.463858D-01  0.270985D+01 -0.129024D+02
      3  -0.753814D-01 -0.463858D-01  0.283513D+00  0.355632D-01 -0.127050D+00
                51            52            53            54            55 
      1   0.355632D-01 -0.105317D-01  0.896154D-01  0.106964D+01  0.844002D+01
      2  -0.127050D+00  0.896154D-01 -0.236358D+00 -0.309195D+01  0.171165D+01
      3  -0.242964D+01  0.106964D+01 -0.309195D+01 -0.294862D+00 -0.217685D+00
                56            57            58            59            60 
      1   0.171165D+01 -0.217685D+00 -0.183976D+01  0.339330D+01 -0.118217D+00
      2   0.225401D+01 -0.166832D+00  0.339330D+01 -0.969461D+00 -0.137852D+00
      3  -0.166832D+00  0.895141D+00 -0.118217D+00 -0.137852D+00  0.407805D+00
                61            62            63            64            65 
      1  -0.111533D+01  0.592493D-01  0.183303D+01 -0.120209D+00 -0.570817D+00
      2   0.592493D-01 -0.124805D-01  0.118863D+01 -0.570817D+00 -0.286520D+00
      3   0.183303D+01  0.118863D+01 -0.394390D+00  0.107871D+01 -0.443424D-01
                66            67            68            69            70 
      1   0.107871D+01 -0.127926D+01 -0.131413D+00  0.801019D-01  0.171557D+01
      2  -0.443424D-01 -0.131413D+00  0.472926D+00  0.992270D+00 -0.205418D+00
      3  -0.704943D+00  0.801019D-01  0.992270D+00 -0.264706D+00 -0.272014D+00
                71            72            73            74            75 
      1  -0.205418D+00 -0.272014D+00 -0.372676D+00  0.336257D+00 -0.806755D+00
      2   0.130846D+01 -0.117886D-01  0.336257D+00  0.145034D+00 -0.303283D-02
      3  -0.117886D-01  0.725449D+01 -0.806755D+00 -0.303283D-02  0.505036D+00
                76            77            78            79            80 
      1   0.120216D+01  0.338794D+00 -0.172288D+00 -0.192352D+01 -0.123748D+00
      2   0.338794D+00 -0.520269D+00 -0.107125D+01 -0.123748D+00 -0.113018D+01
      3  -0.172288D+00 -0.107125D+01  0.336758D+00  0.105541D+01 -0.848947D+00
                81            82            83            84            85 
      1   0.105541D+01  0.331973D+00 -0.759289D+00  0.447123D+00 -0.244149D+01
      2  -0.848947D+00 -0.759289D+00 -0.104767D-01 -0.165331D-01  0.118715D+01
      3  -0.823481D+01  0.447123D+00 -0.165331D-01  0.685025D-01  0.823543D-01
                86            87            88            89            90 
      1   0.118715D+01  0.823543D-01  0.160572D+01 -0.315612D+00  0.283850D+00
      2  -0.714224D+01  0.206026D+00 -0.315612D+00  0.111687D+01 -0.943432D+00
      3   0.206026D+00 -0.898063D+00  0.283850D+00 -0.943432D+00 -0.692947D-01
                91            92            93            94            95 
      1  -0.200412D+01  0.170597D+01  0.532959D-01  0.466506D+01  0.847808D-02
      2   0.170597D+01 -0.619137D+00  0.100755D+00  0.847808D-02  0.453871D+01
      3   0.532959D-01  0.100755D+00  0.356327D+00  0.210814D-01 -0.204011D-01
                96            97            98            99           100 
      1   0.210814D-01  0.303540D+00 -0.690823D-01  0.629085D+00  0.183103D+00
      2  -0.204011D-01 -0.690823D-01  0.161576D+00  0.482315D+00  0.604108D+00
      3   0.824696D+00  0.629085D+00  0.482315D+00  0.392559D-01 -0.446585D+00
               101           102           103           104           105 
      1   0.604108D+00 -0.446585D+00  0.526686D+00 -0.180694D+00  0.315309D+00
      2  -0.359287D+00  0.612679D+00 -0.180694D+00  0.120146D+01 -0.831352D+00
      3   0.612679D+00 -0.561625D+00  0.315309D+00 -0.831352D+00  0.888817D+00
               106           107           108           109           110 
      1  -0.125168D+01  0.173635D+00 -0.796063D+00 -0.295279D+01  0.179852D+01
      2   0.173635D+00 -0.216019D+01  0.202873D+01  0.179852D+01 -0.290343D+01
      3  -0.796063D+00  0.202873D+01 -0.584057D+01  0.917327D+00 -0.608059D+00
               111           112           113           114           115 
      1   0.917327D+00  0.227486D+01 -0.190903D+01 -0.541542D+00  0.201269D+01
      2  -0.608059D+00 -0.190903D+01  0.317419D+01  0.761448D+00 -0.790044D+00
      3  -0.100123D+01 -0.541542D+00  0.761448D+00  0.988086D+00 -0.882027D+00
               116           117           118           119           120 
      1  -0.790044D+00 -0.882027D+00 -0.119292D+01 -0.599438D+00  0.128122D+01
      2   0.158295D+01  0.121413D+01 -0.599438D+00 -0.283777D+00 -0.767963D-01
      3   0.121413D+01  0.105232D+01  0.128122D+01 -0.767963D-01 -0.948304D+00
               121           122           123           124           125 
      1  -0.990312D+00 -0.675119D+00  0.266554D+00  0.228861D+01  0.484650D+00
      2  -0.675119D+00 -0.635193D+00  0.126020D+01  0.484650D+00  0.188031D+01
      3   0.266554D+00  0.126020D+01 -0.286097D+01 -0.236530D+01 -0.259773D+01
               126 
      1  -0.236530D+01
      2  -0.259773D+01
      3   0.896744D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.210695D+01 -0.277465D+00  0.461547D+00  0.510252D+00 -0.514321D+01
      2   0.637239D+01 -0.105691D+01  0.307890D+00  0.992375D-01  0.432535D+00
      3  -0.576047D+01  0.455519D+01  0.201762D+01  0.132289D+02  0.526121D+01
                 6             7             8             9            10 
      1  -0.294676D+01 -0.218818D+01  0.266918D+01  0.518980D+01  0.819007D+00
      2   0.561316D+00 -0.973247D+01  0.118088D+01 -0.150511D+01 -0.536877D+01
      3  -0.166047D+01  0.273305D+01 -0.327531D+01  0.229450D+00  0.144943D+02
                11            12            13            14            15 
      1   0.718402D+00 -0.158170D+01  0.272310D+01  0.284715D+00 -0.912500D+01
      2   0.521114D+00  0.925041D+01 -0.104233D+01  0.693813D+00 -0.747991D+01
      3  -0.132843D+02 -0.150462D+01  0.706834D+01  0.373463D+01 -0.261901D+01
                16            17            18            19            20 
      1  -0.162631D+01  0.689387D+01 -0.262233D+00  0.181605D+01  0.493249D+00
      2  -0.931843D+01 -0.873143D+01  0.215930D+02  0.361881D+01  0.119408D+01
      3   0.230225D+00 -0.450308D+01  0.944200D+01 -0.513382D+01 -0.670468D+01
                21            22            23            24            25 
      1   0.618561D+00  0.255850D+00  0.179537D+00 -0.715511D+00  0.180394D+01
      2   0.420437D+01 -0.810327D+00 -0.193283D+01 -0.301891D+01 -0.279604D+01
      3  -0.155242D+00 -0.976017D+00  0.368431D+01  0.342091D+00 -0.670541D+00
                26            27            28            29            30 
      1   0.410551D+01 -0.263630D+00  0.315412D+01 -0.353868D+00 -0.411151D+01
      2  -0.732005D+00 -0.459447D+01 -0.137374D+01 -0.146025D+01  0.492916D+01
      3   0.163408D+01  0.271381D+00  0.804879D+01 -0.100720D+02 -0.204143D+01
                31            32            33            34            35 
      1  -0.214011D+01  0.264914D+01 -0.270141D+01 -0.379124D+01  0.628339D+01
      2  -0.101507D+00  0.108710D+01  0.927062D+00 -0.232412D+01  0.362678D+00
      3   0.817686D+00 -0.561950D+00  0.789363D+00 -0.464559D+01  0.111494D-01
                36            37            38            39            40 
      1  -0.875860D+01 -0.138587D+01  0.633960D+00 -0.353511D+00  0.160264D+01
      2   0.315289D+01 -0.370090D+01 -0.732804D-01 -0.628053D+01  0.157547D+01
      3   0.368076D+01  0.724859D+01  0.145147D+01  0.123222D+00  0.576255D+00
                41            42            43            44            45 
      1  -0.406991D+00  0.922121D+01 -0.605014D+00  0.917830D+01  0.506024D+00
      2   0.132766D+01  0.275082D+01 -0.190183D+02  0.256255D+01  0.346461D+01
      3  -0.122601D+02 -0.117691D+01 -0.290650D+01 -0.167200D+01 -0.119278D+01
                46            47            48            49            50 
      1  -0.207686D+00  0.357731D-01  0.281290D+01  0.162469D-01 -0.934983D+00
      2  -0.436986D-01 -0.160067D+00  0.538505D+01  0.611430D+00 -0.881180D+00
      3   0.141067D+01 -0.608810D+01 -0.161550D-01  0.975955D+01  0.232183D+02
                51            52            53            54            55 
      1  -0.111472D+02  0.715850D+00  0.963938D+00 -0.604860D+00  0.678387D+00
      2  -0.578080D+01  0.303980D+01 -0.594632D+01 -0.118875D+01 -0.371618D-01
      3   0.508288D+00  0.165703D+01  0.482694D+00  0.550253D+01  0.443748D+01
                56            57            58            59            60 
      1  -0.211450D+00 -0.262004D+01  0.229648D+00  0.603676D-01 -0.371962D+01
      2   0.282827D+00  0.889479D+01 -0.114477D+01 -0.734715D-01  0.125280D+01
      3  -0.169188D+02  0.964655D-02 -0.131628D+02  0.751801D+01 -0.162906D+00
                61            62            63            64            65 
      1  -0.228453D+00  0.200829D+01  0.253386D+00 -0.594699D+00 -0.755500D+00
      2   0.672139D+01  0.121873D+01 -0.177569D+01  0.147323D+01  0.592321D-01
      3   0.394491D+00  0.175178D+01 -0.231720D+01  0.122970D+00 -0.333124D+00
                66            67            68            69            70 
      1  -0.181691D+00 -0.430506D+00  0.361779D+00 -0.260747D+00 -0.152179D+00
      2  -0.150228D+00  0.242882D+00  0.789900D+00  0.244373D+00 -0.285231D+01
      3   0.170091D+00  0.162207D+01 -0.142127D+00 -0.208711D+00  0.345588D+00
                71            72            73            74            75 
      1   0.253132D+01 -0.121569D+01 -0.760309D+00 -0.674858D+00  0.348980D+00
      2   0.799864D-01  0.319484D+01  0.117689D+01  0.917232D-01  0.748069D+00
      3  -0.498455D+00 -0.893530D+00  0.303821D+00 -0.136405D+01  0.564829D+00
                76            77            78            79            80 
      1  -0.563276D+00 -0.263992D+00 -0.442192D-01  0.687580D+00  0.204360D+01
      2   0.764067D+00  0.148611D+01 -0.227290D+00 -0.488213D+01  0.662170D+00
      3   0.381169D+00 -0.498502D+00 -0.100553D+01  0.142370D+01 -0.759579D+00
                81            82            83            84            85 
      1  -0.597197D+01  0.811700D+00 -0.551299D+00  0.614964D+00 -0.146328D+01
      2   0.826762D+01 -0.306332D+00 -0.264840D+00  0.130059D+01 -0.109841D+01
      3  -0.140943D+01 -0.326742D+01 -0.412147D+00 -0.478960D+00  0.559857D+01
                86            87            88            89            90 
      1   0.430193D+01 -0.264297D+01  0.894645D+00 -0.933236D+00  0.186195D+00
      2   0.919953D+00  0.560373D+00 -0.688025D+00  0.208901D+00  0.353456D-01
      3  -0.696025D+01  0.276524D+00 -0.214120D+01  0.181237D+01 -0.819623D+00
                91            92            93            94            95 
      1  -0.373017D+00  0.418934D-02 -0.810141D+00 -0.892035D-01 -0.226374D+00
      2  -0.209882D+00  0.394521D+00 -0.117807D+01  0.254202D+00 -0.248198D+00
      3  -0.928886D+01  0.868992D+01 -0.223371D+00  0.120950D+02 -0.165570D+02
                96            97            98            99           100 
      1  -0.990719D+00 -0.904426D+00  0.110788D+01 -0.272457D+00  0.600899D+00
      2   0.243324D+01 -0.176465D+01  0.158925D+01  0.115378D+00 -0.963016D+00
      3   0.510363D+00  0.292770D+00 -0.100040D+01 -0.179380D-01 -0.366397D+00
               101           102           103           104           105 
      1  -0.610788D+00  0.173440D+01 -0.364527D+00  0.174636D+01 -0.233796D+01
      2  -0.117647D+00 -0.297258D+00 -0.558375D-01 -0.640872D+00  0.688418D-02
      3   0.106801D+01 -0.611545D+00  0.197010D+01 -0.551463D+00  0.108858D+01
               106           107           108           109           110 
      1   0.237600D+01 -0.221073D+01  0.123830D+02 -0.253130D+01  0.123587D+01
      2  -0.265177D+01  0.553428D+00 -0.266040D+01  0.194332D+01  0.131533D+00
      3  -0.271145D+01  0.143645D+01 -0.318207D+01 -0.106132D+02  0.297877D+01
               111           112           113           114           115 
      1   0.306084D+01  0.137661D+01 -0.149547D+01 -0.211317D+01  0.253285D+01
      2  -0.109901D-01 -0.890585D-01  0.464968D+00 -0.495503D+00 -0.200773D+01
      3   0.249632D+01  0.650963D+01 -0.433076D+01 -0.141293D+01  0.577231D+01
               116           117           118           119           120 
      1  -0.936280D+00 -0.166065D+01  0.796729D-01  0.313788D+00  0.640735D-02
      2  -0.478796D+00 -0.356176D+00 -0.375328D+01  0.592509D+00  0.343332D+01
      3  -0.153200D+01 -0.189419D+01 -0.189353D+01 -0.155940D+01 -0.485908D+00
               121           122           123           124           125 
      1  -0.491287D+00 -0.124735D+01 -0.101244D+01  0.742062D+00  0.428827D+01
      2   0.794950D+00 -0.342549D+01  0.826555D+01  0.341905D+01  0.721383D+01
      3  -0.632584D+00 -0.129815D+01  0.355653D+01  0.226127D+00  0.611230D+01
               126 
      1   0.627149D+00
      2  -0.265684D+02
      3  -0.739937D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.465783D+02  0.875315D+01  0.560038D+01  0.186809D+02  0.129655D+02
      2   0.234829D+02 -0.428128D+01 -0.415073D+01 -0.909266D+01 -0.143606D+02
      3   0.230954D+02 -0.447187D+01 -0.144965D+01 -0.958823D+01  0.139510D+01
      4   0.462226D+01 -0.900066D+01 -0.177677D+01  0.844945D+01 -0.336041D+01
      5   0.541975D+01 -0.187458D+01 -0.544405D+01  0.125152D+00 -0.147013D+00
      6   0.530839D+01  0.176939D+01 -0.696357D-01 -0.358537D+00  0.312905D+01
                 6             7             8             9            10 
      1  -0.214290D+01  0.138327D+02 -0.156367D+01  0.122864D+02  0.102099D+03
      2   0.187805D+01 -0.854010D+01  0.243399D+01  0.287334D+01 -0.515487D+02
      3   0.264841D+00 -0.529258D+01 -0.870320D+00 -0.151598D+02 -0.505502D+02
      4   0.614250D+00  0.925251D+00  0.498273D+01  0.516931D+00 -0.505244D+01
      5   0.130501D+01  0.243567D+01 -0.399593D+00 -0.477916D+01 -0.768108D+00
      6   0.280701D+01  0.624005D+00  0.663110D+00 -0.466684D+01 -0.305762D+00
                11            12            13            14            15 
      1  -0.120541D+02 -0.141462D+01 -0.226312D+02  0.389662D+01 -0.316576D+01
      2   0.769107D+01 -0.145705D+00  0.166240D+02  0.153394D+02 -0.146929D+00
      3   0.436299D+01  0.156033D+01  0.600724D+01 -0.192360D+02  0.331269D+01
      4   0.295992D+02  0.292633D+01  0.326082D+02  0.112731D+01  0.391848D+01
      5   0.297633D+01  0.177403D+02  0.118679D+01  0.412599D+01 -0.138522D+02
      6   0.480728D-01  0.114354D+01  0.891932D+00  0.268085D+01  0.105836D+02
                16            17            18            19            20 
      1  -0.106696D+01 -0.248075D+01  0.601180D+01 -0.282040D+01  0.154279D+01
      2  -0.295629D+01 -0.254990D+01 -0.849321D+01  0.498281D+01 -0.622222D+00
      3   0.402325D+01  0.503065D+01  0.248141D+01 -0.216241D+01 -0.920563D+00
      4   0.232149D+01  0.666337D+01 -0.138222D+02  0.574951D+01  0.537910D+01
      5   0.253196D+02 -0.134196D+02  0.381942D+02  0.144169D+01 -0.578952D-01
      6   0.562000D+00  0.138284D+02  0.972716D+01 -0.140791D+01 -0.113243D+01
                21            22            23            24            25 
      1  -0.843084D+00 -0.879391D+01  0.722229D+00 -0.146825D+01 -0.956504D+01
      2  -0.712607D+00  0.406408D+01 -0.468134D+01  0.208402D+00  0.401104D+01
      3   0.155569D+01  0.472983D+01  0.395911D+01  0.125985D+01  0.555400D+01
      4   0.364136D+00 -0.707233D+01 -0.884507D+01 -0.570995D+00  0.252147D+01
      5   0.182819D+01  0.113553D+01  0.210740D+00 -0.351914D+01 -0.228412D+00
      6   0.521298D+00 -0.209593D+01  0.545251D+00 -0.223994D+01 -0.251177D+00
                26            27            28            29            30 
      1  -0.802408D+00  0.676111D+01  0.140961D+02 -0.705912D+01  0.133464D+01
      2   0.331096D+01  0.851581D+01 -0.121229D+02  0.104340D+02  0.967383D+00
      3  -0.250855D+01 -0.152769D+02 -0.197321D+01 -0.337487D+01 -0.230202D+01
      4  -0.736934D+00 -0.869369D+00  0.575886D+01 -0.313399D+01 -0.261405D+01
      5  -0.114276D+00 -0.183083D+01  0.701554D+00 -0.724059D+00  0.467398D+01
      6   0.106591D+01 -0.163043D+01 -0.535847D+01  0.124191D+01  0.727595D+01
                31            32            33            34            35 
      1  -0.241764D+01 -0.153238D+02  0.864615D+00 -0.100915D+01 -0.153053D+01
      2   0.769654D+01  0.249008D+02 -0.291790D+01  0.241241D+01 -0.232735D+01
      3  -0.527890D+01 -0.957704D+01  0.205328D+01 -0.140325D+01  0.385788D+01
      4   0.278798D+01  0.127009D+02  0.869795D+00 -0.380170D+01  0.864320D+00
      5  -0.770294D+00  0.255786D+00  0.235479D+01  0.412588D+01  0.233182D+01
      6   0.268970D+01 -0.359128D+01  0.235047D+01  0.763051D+01 -0.105682D+01
                36            37            38            39            40 
      1   0.409350D+01 -0.890656D+01 -0.110872D+02 -0.552178D+00  0.162503D+01
      2  -0.154864D+01  0.309855D+01  0.102325D+02 -0.111915D+01  0.333725D+01
      3  -0.254486D+01  0.580801D+01  0.854641D+00  0.167133D+01 -0.496228D+01
      4   0.610771D+01 -0.686239D+01 -0.138115D+02 -0.105643D+00 -0.204590D+02
      5   0.190649D+01 -0.385109D+00  0.354026D+00 -0.795747D+01  0.127359D+01
      6   0.141200D+02  0.712792D+00 -0.713349D-02 -0.121185D+01 -0.831036D+00
                41            42            43            44            45 
      1   0.874984D+01 -0.186596D+00  0.246957D+01  0.278459D+01 -0.438382D+01
      2  -0.197824D+02  0.294227D+00 -0.272953D+01 -0.197081D+01 -0.623711D+01
      3   0.110325D+02 -0.107631D+00  0.259959D+00 -0.813778D+00  0.106209D+02
      4   0.291726D+02  0.600284D+00 -0.791432D+00  0.256078D+01  0.273115D+01
      5  -0.425717D+00  0.294122D+01  0.250069D+01  0.209691D+01  0.340877D+01
      6   0.147505D+01 -0.131454D+02  0.232188D+00  0.300783D+01 -0.725877D+00
                46            47            48            49            50 
      1   0.126793D+02 -0.630640D+01 -0.205114D+00 -0.120461D+02 -0.236633D+02
      2  -0.238741D+01 -0.244112D+01  0.470059D+00 -0.133369D+01  0.435772D+02
      3  -0.102919D+02  0.874752D+01 -0.264945D+00  0.133798D+02 -0.199139D+02
      4  -0.194326D+02  0.243588D+02  0.744482D-01  0.256013D+02 -0.560339D+02
      5   0.405483D+00 -0.410025D+00  0.852662D+01 -0.141095D+01  0.895700D+00
      6  -0.478727D+00  0.282364D+00 -0.379567D+01  0.989633D+00 -0.128715D+01
                51            52            53            54            55 
      1   0.462956D+00 -0.625990D+00 -0.116242D+00 -0.445747D+01  0.546613D+02
      2  -0.735613D-01  0.963082D+00  0.723544D+00  0.305557D+01 -0.320045D+02
      3  -0.389394D+00 -0.337091D+00 -0.607302D+00  0.140190D+01 -0.226567D+02
      4  -0.154709D+00  0.402663D+00 -0.129587D+01 -0.130719D+02  0.206135D+02
      5  -0.110620D+02  0.972668D+01 -0.132092D+02 -0.103488D+01 -0.207079D+00
      6   0.172462D+02 -0.413545D+01  0.142483D+02  0.485191D+00 -0.350264D+00
                56            57            58            59            60 
      1   0.884532D+01 -0.980100D-01 -0.589620D+01  0.120757D+02  0.496591D+00
      2  -0.234116D+01  0.337386D+00  0.681230D+01 -0.439335D+01 -0.299077D+00
      3  -0.650416D+01 -0.239376D+00 -0.916103D+00 -0.768235D+01 -0.197514D+00
      4   0.211377D+02 -0.436958D+00  0.187838D+02  0.332160D+01 -0.101081D+01
      5   0.114432D+00  0.164817D+02  0.276654D+00 -0.811335D+00  0.387276D+01
      6  -0.343187D+00  0.450827D+01 -0.812697D+00 -0.832449D+00  0.719401D+01
                61            62            63            64            65 
      1  -0.115312D+01 -0.704614D+00  0.638208D+01 -0.419471D-01 -0.678809D+00
      2   0.117687D+01 -0.153188D+00 -0.841653D+01 -0.336085D+01  0.284179D+00
      3  -0.237507D-01  0.857803D+00  0.203445D+01  0.340280D+01  0.394630D+00
      4  -0.322336D+00 -0.147589D+01  0.579555D+01 -0.592717D+00  0.240926D+00
      5   0.160432D+02  0.677749D+01 -0.275553D+01 -0.730918D+00  0.722023D-01
      6   0.199309D+01  0.529314D+01 -0.515941D+00  0.639977D+00  0.157602D+00
                66            67            68            69            70 
      1   0.435482D+00 -0.519805D-02 -0.404426D+01  0.228231D+00  0.213710D+01
      2   0.919618D+00 -0.753299D+00  0.660706D+00  0.953305D+00  0.786559D+00
      3  -0.135510D+01  0.758497D+00  0.338355D+01 -0.118154D+01 -0.292366D+01
      4   0.258435D+00  0.223982D+01  0.849861D+00  0.463970D+00 -0.923107D+00
      5   0.424868D+01 -0.284977D+00  0.235847D+00  0.303009D+00  0.401250D+01
      6  -0.415565D+00  0.138293D+00 -0.306751D+00  0.566625D+01 -0.266268D+00
                71            72            73            74            75 
      1  -0.110846D+01 -0.172487D+02  0.283970D+01 -0.815904D+00  0.226299D+01
      2   0.988191D+00 -0.125381D+02 -0.445305D+01  0.183926D+00  0.318375D+00
      3   0.120269D+00  0.297868D+02  0.161335D+01  0.631978D+00 -0.258137D+01
      4   0.838209D+00  0.527522D+00 -0.741163D+00  0.167165D+01  0.133676D+01
      5   0.632572D-01  0.189702D+01 -0.613700D+00  0.732402D+00  0.573187D+01
      6   0.373083D+01  0.265022D+01  0.545679D+00 -0.566815D+00 -0.324204D+00
                76            77            78            79            80 
      1  -0.287283D+01 -0.514538D+01 -0.803637D-02  0.627047D+01 -0.243099D+01
      2   0.130088D+01  0.226152D+01  0.118135D+01 -0.101441D+01  0.467355D+00
      3   0.157195D+01  0.288387D+01 -0.117331D+01 -0.525606D+01  0.196364D+01
      4   0.255312D+00  0.454037D+00  0.164029D+01  0.197290D+01  0.130369D+01
      5   0.618326D+00  0.173579D+01 -0.327521D+00  0.217844D+01  0.139879D+01
      6  -0.561228D+00  0.113602D+01  0.540743D+01 -0.108125D+01  0.532438D+01
                81            82            83            84            85 
      1  -0.235913D+02  0.211409D+01  0.165803D+01 -0.884083D+00  0.902890D+01
      2  -0.873386D+01  0.169792D+01 -0.177927D+01  0.117331D+01 -0.804454D+01
      3   0.323251D+02 -0.381200D+01  0.121242D+00 -0.289228D+00 -0.984358D+00
      4   0.152149D+00 -0.531326D+00  0.563297D+01 -0.893437D-01  0.243695D+01
      5   0.117279D+02 -0.401052D+00  0.145777D+00  0.173675D+01 -0.276237D+00
      6   0.960617D+01 -0.645246D+00 -0.674098D-01 -0.462504D+00  0.547867D-01
                86            87            88            89            90 
      1  -0.203690D+02 -0.170550D+00 -0.410959D+01  0.281481D+01 -0.465927D+01
      2   0.288088D+02 -0.116074D+01  0.303688D+01 -0.372187D+01  0.241819D+01
      3  -0.843982D+01  0.133129D+01  0.107271D+01  0.907064D+00  0.224107D+01
      4   0.750403D+01 -0.262038D+00  0.290047D+00 -0.198746D+01  0.510463D+00
      5   0.508674D+00  0.109978D+01  0.958555D+00  0.783564D+00  0.247895D-01
      6   0.550623D+00  0.404825D+01 -0.156195D+01  0.506893D+01 -0.264130D+00
                91            92            93            94            95 
      1  -0.132611D+02  0.434543D+01 -0.162939D+00  0.163414D+02 -0.624956D+01
      2   0.105076D+02 -0.133817D+01  0.309285D+00 -0.854881D+01  0.971747D+01
      3   0.275349D+01 -0.300726D+01 -0.146346D+00 -0.779262D+01 -0.346790D+01
      4   0.217706D+01 -0.119144D+01  0.199235D+00  0.739922D+01  0.190418D+02
      5   0.308846D+00 -0.234784D+00 -0.133841D+01 -0.246038D+00  0.528242D+00
      6   0.593814D-02  0.650377D-01  0.149695D+01  0.396583D+00  0.293250D+00
                96            97            98            99           100 
      1  -0.103631D+00  0.717066D+00 -0.384454D+00 -0.532332D+00 -0.179640D+01
      2   0.626427D-01 -0.457319D+00  0.377909D+00  0.439855D-01  0.142728D+01
      3   0.409885D-01 -0.259747D+00  0.654476D-02  0.488347D+00  0.369120D+00
      4  -0.308905D-01  0.117625D+00  0.648534D+00  0.247741D+01 -0.266411D+00
      5   0.430884D+01  0.292163D+01  0.219919D+01  0.230726D+00  0.722489D+00
      6   0.162890D+01  0.168108D+01  0.236022D+01  0.333617D+00 -0.143239D+01
               101           102           103           104           105 
      1   0.182665D+01 -0.211875D+01  0.177841D+00 -0.423179D+01  0.292440D+01
      2  -0.195280D+01  0.122787D+01 -0.382520D+00  0.432883D+01 -0.314588D+01
      3   0.126149D+00  0.890881D+00  0.204679D+00 -0.970431D-01  0.221480D+00
      4   0.264722D+01 -0.203055D+01  0.292012D+01 -0.136044D+01  0.926243D+00
      5  -0.113807D+01  0.207639D+01 -0.720114D-01  0.246066D+00 -0.710134D+00
      6   0.284588D+01 -0.328246D+01  0.161409D+01 -0.390618D+01  0.655621D+01
               106           107           108           109           110 
      1  -0.746183D+00  0.721272D+01 -0.121921D+02 -0.198360D+01  0.786458D+01
      2  -0.218974D+00 -0.529299D+01 -0.689178D+00  0.638195D+01 -0.127325D+02
      3   0.965157D+00 -0.191973D+01  0.128813D+02 -0.439835D+01  0.486793D+01
      4  -0.305330D+01  0.965906D+00 -0.196066D+01 -0.835872D+01  0.876820D+01
      5   0.206178D+01 -0.270465D-01 -0.370742D+00 -0.160576D+01  0.132260D+01
      6  -0.338972D+01  0.998507D+01 -0.218969D+02  0.518304D+01 -0.419357D+01
               111           112           113           114           115 
      1   0.110158D+01  0.527301D+01 -0.815438D+01 -0.218785D+01  0.233506D+01
      2  -0.258029D+01 -0.848967D+01  0.141485D+02  0.391852D+01 -0.309644D+01
      3   0.147870D+01  0.321666D+01 -0.599415D+01 -0.173066D+01  0.761372D+00
      4   0.321118D+01  0.852894D+01 -0.738753D+01 -0.253779D+01  0.466173D+01
      5   0.127584D+01  0.142763D+00 -0.131490D+01 -0.117434D+01  0.167939D+01
      6  -0.536736D+01 -0.344327D+01  0.502743D+01  0.450435D+01 -0.494231D+01
               116           117           118           119           120 
      1  -0.400839D+01 -0.441465D+01  0.656190D+01  0.383405D+01 -0.760461D+01
      2   0.511685D+01  0.303494D+01 -0.553304D+01 -0.167143D+01  0.455935D+01
      3  -0.110846D+01  0.137970D+01 -0.102886D+01 -0.216262D+01  0.304527D+01
      4  -0.345755D+01 -0.406337D+01  0.341796D+01  0.368808D+01 -0.104486D+01
      5  -0.201421D+01 -0.172397D+01 -0.664933D+01 -0.100601D+01  0.114819D+02
      6   0.684679D+01  0.472388D+01 -0.241704D+01 -0.997152D-01 -0.167548D-01
               121           122           123           124           125 
      1   0.320169D+01 -0.188599D+01  0.427521D+01 -0.791175D+01  0.213683D+01
      2  -0.252130D+01  0.789410D+00 -0.389272D+00  0.820038D+01  0.241574D+01
      3  -0.680384D+00  0.109658D+01 -0.388593D+01 -0.288627D+00 -0.455257D+01
      4   0.526742D+01  0.331660D+01 -0.682732D+01 -0.432129D+01 -0.987382D+01
      5  -0.169829D+01 -0.604387D+01  0.144600D+02  0.160116D+02  0.140343D+02
      6  -0.103357D+01 -0.464136D+01  0.845496D+01  0.340665D+01  0.562014D+01
               126 
      1  -0.476340D+01
      2  -0.139934D+02
      3   0.187568D+02
      4   0.149686D+02
      5  -0.472560D+02
      6  -0.116738D+02
 Leave Link  716 at Thu Aug 12 21:45:23 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.897472D+02  0.501402D+00 -0.236124D+01
      2   0.501402D+00  0.759863D+02  0.272353D+00
      3  -0.236124D+01  0.272353D+00  0.610623D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.757770D+00  0.371831D+01 -0.201473D+01
      2   0.539741D+01 -0.132561D+01 -0.350082D+02
      3   0.297740D+01  0.119106D+02  0.249389D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.862247D+02 -0.216872D+01  0.340898D+01
      2   0.530148D+02  0.261290D+01 -0.694823D+01
      3   0.332099D+02 -0.444181D+00  0.353924D+01
      4  -0.190198D+01 -0.116011D+02  0.130572D+00
      5   0.775519D+01 -0.216965D+01 -0.641433D+02
      6   0.142252D+01  0.114807D+01  0.235405D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.887190D+01 -0.307508D+01 -0.195821D+01 -0.510598D+01 -0.171907D+01
      2  -0.307508D+01  0.309412D+00  0.368291D+00 -0.171907D+01  0.331976D+01
      3  -0.195821D+01  0.368291D+00  0.858920D-01  0.122056D+00 -0.793769D+00
                 6             7             8             9            10 
      1   0.122056D+00 -0.348827D+01 -0.147548D+00 -0.868223D+00 -0.169837D+02
      2  -0.793769D+00 -0.147548D+00 -0.182683D+01  0.845599D-01  0.239795D+01
      3  -0.346050D+00 -0.868223D+00  0.845599D-01  0.584813D+01  0.366039D+00
                11            12            13            14            15 
      1   0.239795D+01  0.366039D+00  0.464841D+01 -0.341639D+01 -0.167674D+00
      2  -0.287930D+01 -0.417454D+00 -0.341639D+01  0.907956D+00 -0.449740D+00
      3  -0.417454D+00 -0.134293D+01 -0.167674D+00 -0.449740D+00  0.284414D+01
                16            17            18            19            20 
      1  -0.572842D+00 -0.136848D+00 -0.229721D+01 -0.317869D+01  0.282270D+01
      2  -0.136848D+00 -0.117435D+01  0.276926D+01  0.282270D+01  0.997328D+00
      3  -0.229721D+01  0.276926D+01 -0.696502D+01  0.384465D+00  0.505379D+00
                21            22            23            24            25 
      1   0.384465D+00  0.572835D+01 -0.680976D-01 -0.146342D+00  0.198506D+01
      2   0.505379D+00 -0.680976D-01 -0.185613D+01  0.651031D+00  0.115271D+01
      3   0.648367D+00 -0.146342D+00  0.651031D+00  0.710257D+00  0.931975D+00
                26            27            28            29            30 
      1   0.115271D+01  0.931975D+00  0.263704D+01 -0.119691D+01 -0.117411D+01
      2   0.116036D+01  0.244470D+00 -0.119691D+01  0.214407D+01 -0.162423D+00
      3   0.244470D+00 -0.591013D+01 -0.117411D+01 -0.162423D+00  0.136036D+01
                31            32            33            34            35 
      1  -0.164601D+01  0.222697D+01  0.346942D+00 -0.150057D+01  0.149810D+00
      2   0.222697D+01  0.444469D+01 -0.494833D+00  0.149810D+00 -0.224773D+00
      3   0.346942D+00 -0.494833D+00 -0.807519D+00  0.140581D+01 -0.810321D+00
                36            37            38            39            40 
      1   0.140581D+01  0.442008D+01 -0.189260D+01  0.150534D+00 -0.152737D+01
      2  -0.810321D+00 -0.189260D+01 -0.103605D+01 -0.452461D-01 -0.176472D+01
      3   0.417682D+01  0.150534D+00 -0.452461D-01  0.355894D+00 -0.123899D+00
                41            42            43            44            45 
      1  -0.176472D+01 -0.123899D+00 -0.484396D-01 -0.321366D+00  0.272041D+00
      2   0.596600D+01  0.552679D-01 -0.321366D+00 -0.445371D+00  0.292064D+00
      3   0.552679D-01  0.606391D+00  0.272041D+00  0.292064D+00  0.370620D+00
                46            47            48            49            50 
      1   0.192094D+01 -0.328302D+01 -0.753814D-01 -0.421535D+01  0.270985D+01
      2  -0.328302D+01  0.252813D+01 -0.463858D-01  0.270985D+01 -0.129024D+02
      3  -0.753814D-01 -0.463858D-01  0.283513D+00  0.355632D-01 -0.127050D+00
                51            52            53            54            55 
      1   0.355632D-01 -0.105317D-01  0.896154D-01  0.106964D+01  0.844002D+01
      2  -0.127050D+00  0.896154D-01 -0.236358D+00 -0.309195D+01  0.171165D+01
      3  -0.242964D+01  0.106964D+01 -0.309195D+01 -0.294862D+00 -0.217685D+00
                56            57            58            59            60 
      1   0.171165D+01 -0.217685D+00 -0.183976D+01  0.339330D+01 -0.118217D+00
      2   0.225401D+01 -0.166832D+00  0.339330D+01 -0.969461D+00 -0.137852D+00
      3  -0.166832D+00  0.895141D+00 -0.118217D+00 -0.137852D+00  0.407805D+00
                61            62            63            64            65 
      1  -0.111533D+01  0.592493D-01  0.183303D+01 -0.120209D+00 -0.570817D+00
      2   0.592493D-01 -0.124805D-01  0.118863D+01 -0.570817D+00 -0.286520D+00
      3   0.183303D+01  0.118863D+01 -0.394390D+00  0.107871D+01 -0.443424D-01
                66            67            68            69            70 
      1   0.107871D+01 -0.127926D+01 -0.131413D+00  0.801019D-01  0.171557D+01
      2  -0.443424D-01 -0.131413D+00  0.472926D+00  0.992270D+00 -0.205418D+00
      3  -0.704943D+00  0.801019D-01  0.992270D+00 -0.264706D+00 -0.272014D+00
                71            72            73            74            75 
      1  -0.205418D+00 -0.272014D+00 -0.372676D+00  0.336257D+00 -0.806755D+00
      2   0.130846D+01 -0.117886D-01  0.336257D+00  0.145034D+00 -0.303283D-02
      3  -0.117886D-01  0.725449D+01 -0.806755D+00 -0.303283D-02  0.505036D+00
                76            77            78            79            80 
      1   0.120216D+01  0.338794D+00 -0.172288D+00 -0.192352D+01 -0.123748D+00
      2   0.338794D+00 -0.520269D+00 -0.107125D+01 -0.123748D+00 -0.113018D+01
      3  -0.172288D+00 -0.107125D+01  0.336758D+00  0.105541D+01 -0.848947D+00
                81            82            83            84            85 
      1   0.105541D+01  0.331973D+00 -0.759289D+00  0.447123D+00 -0.244149D+01
      2  -0.848947D+00 -0.759289D+00 -0.104767D-01 -0.165331D-01  0.118715D+01
      3  -0.823481D+01  0.447123D+00 -0.165331D-01  0.685025D-01  0.823543D-01
                86            87            88            89            90 
      1   0.118715D+01  0.823543D-01  0.160572D+01 -0.315612D+00  0.283850D+00
      2  -0.714224D+01  0.206026D+00 -0.315612D+00  0.111687D+01 -0.943432D+00
      3   0.206026D+00 -0.898063D+00  0.283850D+00 -0.943432D+00 -0.692947D-01
                91            92            93            94            95 
      1  -0.200412D+01  0.170597D+01  0.532959D-01  0.466506D+01  0.847808D-02
      2   0.170597D+01 -0.619137D+00  0.100755D+00  0.847808D-02  0.453871D+01
      3   0.532959D-01  0.100755D+00  0.356327D+00  0.210814D-01 -0.204011D-01
                96            97            98            99           100 
      1   0.210814D-01  0.303540D+00 -0.690823D-01  0.629085D+00  0.183103D+00
      2  -0.204011D-01 -0.690823D-01  0.161576D+00  0.482315D+00  0.604108D+00
      3   0.824696D+00  0.629085D+00  0.482315D+00  0.392559D-01 -0.446585D+00
               101           102           103           104           105 
      1   0.604108D+00 -0.446585D+00  0.526686D+00 -0.180694D+00  0.315309D+00
      2  -0.359287D+00  0.612679D+00 -0.180694D+00  0.120146D+01 -0.831352D+00
      3   0.612679D+00 -0.561625D+00  0.315309D+00 -0.831352D+00  0.888817D+00
               106           107           108           109           110 
      1  -0.125168D+01  0.173635D+00 -0.796063D+00 -0.295279D+01  0.179852D+01
      2   0.173635D+00 -0.216019D+01  0.202873D+01  0.179852D+01 -0.290343D+01
      3  -0.796063D+00  0.202873D+01 -0.584057D+01  0.917327D+00 -0.608059D+00
               111           112           113           114           115 
      1   0.917327D+00  0.227486D+01 -0.190903D+01 -0.541542D+00  0.201269D+01
      2  -0.608059D+00 -0.190903D+01  0.317419D+01  0.761448D+00 -0.790044D+00
      3  -0.100123D+01 -0.541542D+00  0.761448D+00  0.988086D+00 -0.882027D+00
               116           117           118           119           120 
      1  -0.790044D+00 -0.882027D+00 -0.119292D+01 -0.599438D+00  0.128122D+01
      2   0.158295D+01  0.121413D+01 -0.599438D+00 -0.283777D+00 -0.767963D-01
      3   0.121413D+01  0.105232D+01  0.128122D+01 -0.767963D-01 -0.948304D+00
               121           122           123           124           125 
      1  -0.990312D+00 -0.675119D+00  0.266554D+00  0.228861D+01  0.484650D+00
      2  -0.675119D+00 -0.635193D+00  0.126020D+01  0.484650D+00  0.188031D+01
      3   0.266554D+00  0.126020D+01 -0.286097D+01 -0.236530D+01 -0.259773D+01
               126 
      1  -0.236530D+01
      2  -0.259773D+01
      3   0.896744D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.210695D+01 -0.277465D+00  0.461547D+00  0.510252D+00 -0.514321D+01
      2   0.637239D+01 -0.105691D+01  0.307890D+00  0.992375D-01  0.432535D+00
      3  -0.576047D+01  0.455519D+01  0.201762D+01  0.132289D+02  0.526121D+01
                 6             7             8             9            10 
      1  -0.294676D+01 -0.218818D+01  0.266918D+01  0.518980D+01  0.819007D+00
      2   0.561316D+00 -0.973247D+01  0.118088D+01 -0.150511D+01 -0.536877D+01
      3  -0.166047D+01  0.273305D+01 -0.327531D+01  0.229450D+00  0.144943D+02
                11            12            13            14            15 
      1   0.718402D+00 -0.158170D+01  0.272310D+01  0.284715D+00 -0.912500D+01
      2   0.521114D+00  0.925041D+01 -0.104233D+01  0.693813D+00 -0.747991D+01
      3  -0.132843D+02 -0.150462D+01  0.706834D+01  0.373463D+01 -0.261901D+01
                16            17            18            19            20 
      1  -0.162631D+01  0.689387D+01 -0.262233D+00  0.181605D+01  0.493249D+00
      2  -0.931843D+01 -0.873143D+01  0.215930D+02  0.361881D+01  0.119408D+01
      3   0.230225D+00 -0.450308D+01  0.944200D+01 -0.513382D+01 -0.670468D+01
                21            22            23            24            25 
      1   0.618561D+00  0.255850D+00  0.179537D+00 -0.715511D+00  0.180394D+01
      2   0.420437D+01 -0.810327D+00 -0.193283D+01 -0.301891D+01 -0.279604D+01
      3  -0.155242D+00 -0.976017D+00  0.368431D+01  0.342091D+00 -0.670541D+00
                26            27            28            29            30 
      1   0.410551D+01 -0.263630D+00  0.315412D+01 -0.353868D+00 -0.411151D+01
      2  -0.732005D+00 -0.459447D+01 -0.137374D+01 -0.146025D+01  0.492916D+01
      3   0.163408D+01  0.271381D+00  0.804879D+01 -0.100720D+02 -0.204143D+01
                31            32            33            34            35 
      1  -0.214011D+01  0.264914D+01 -0.270141D+01 -0.379124D+01  0.628339D+01
      2  -0.101507D+00  0.108710D+01  0.927062D+00 -0.232412D+01  0.362678D+00
      3   0.817686D+00 -0.561950D+00  0.789363D+00 -0.464559D+01  0.111494D-01
                36            37            38            39            40 
      1  -0.875860D+01 -0.138587D+01  0.633960D+00 -0.353511D+00  0.160264D+01
      2   0.315289D+01 -0.370090D+01 -0.732804D-01 -0.628053D+01  0.157547D+01
      3   0.368076D+01  0.724859D+01  0.145147D+01  0.123222D+00  0.576255D+00
                41            42            43            44            45 
      1  -0.406991D+00  0.922121D+01 -0.605014D+00  0.917830D+01  0.506024D+00
      2   0.132766D+01  0.275082D+01 -0.190183D+02  0.256255D+01  0.346461D+01
      3  -0.122601D+02 -0.117691D+01 -0.290650D+01 -0.167200D+01 -0.119278D+01
                46            47            48            49            50 
      1  -0.207686D+00  0.357731D-01  0.281290D+01  0.162469D-01 -0.934983D+00
      2  -0.436986D-01 -0.160067D+00  0.538505D+01  0.611430D+00 -0.881180D+00
      3   0.141067D+01 -0.608810D+01 -0.161550D-01  0.975955D+01  0.232183D+02
                51            52            53            54            55 
      1  -0.111472D+02  0.715850D+00  0.963938D+00 -0.604860D+00  0.678387D+00
      2  -0.578080D+01  0.303980D+01 -0.594632D+01 -0.118875D+01 -0.371618D-01
      3   0.508288D+00  0.165703D+01  0.482694D+00  0.550253D+01  0.443748D+01
                56            57            58            59            60 
      1  -0.211450D+00 -0.262004D+01  0.229648D+00  0.603676D-01 -0.371962D+01
      2   0.282827D+00  0.889479D+01 -0.114477D+01 -0.734715D-01  0.125280D+01
      3  -0.169188D+02  0.964655D-02 -0.131628D+02  0.751801D+01 -0.162906D+00
                61            62            63            64            65 
      1  -0.228453D+00  0.200829D+01  0.253386D+00 -0.594699D+00 -0.755500D+00
      2   0.672139D+01  0.121873D+01 -0.177569D+01  0.147323D+01  0.592321D-01
      3   0.394491D+00  0.175178D+01 -0.231720D+01  0.122970D+00 -0.333124D+00
                66            67            68            69            70 
      1  -0.181691D+00 -0.430506D+00  0.361779D+00 -0.260747D+00 -0.152179D+00
      2  -0.150228D+00  0.242882D+00  0.789900D+00  0.244373D+00 -0.285231D+01
      3   0.170091D+00  0.162207D+01 -0.142127D+00 -0.208711D+00  0.345588D+00
                71            72            73            74            75 
      1   0.253132D+01 -0.121569D+01 -0.760309D+00 -0.674858D+00  0.348980D+00
      2   0.799864D-01  0.319484D+01  0.117689D+01  0.917232D-01  0.748069D+00
      3  -0.498455D+00 -0.893530D+00  0.303821D+00 -0.136405D+01  0.564829D+00
                76            77            78            79            80 
      1  -0.563276D+00 -0.263992D+00 -0.442192D-01  0.687580D+00  0.204360D+01
      2   0.764067D+00  0.148611D+01 -0.227290D+00 -0.488213D+01  0.662170D+00
      3   0.381169D+00 -0.498502D+00 -0.100553D+01  0.142370D+01 -0.759579D+00
                81            82            83            84            85 
      1  -0.597197D+01  0.811700D+00 -0.551299D+00  0.614964D+00 -0.146328D+01
      2   0.826762D+01 -0.306332D+00 -0.264840D+00  0.130059D+01 -0.109841D+01
      3  -0.140943D+01 -0.326742D+01 -0.412147D+00 -0.478960D+00  0.559857D+01
                86            87            88            89            90 
      1   0.430193D+01 -0.264297D+01  0.894645D+00 -0.933236D+00  0.186195D+00
      2   0.919953D+00  0.560373D+00 -0.688025D+00  0.208901D+00  0.353456D-01
      3  -0.696025D+01  0.276524D+00 -0.214120D+01  0.181237D+01 -0.819623D+00
                91            92            93            94            95 
      1  -0.373017D+00  0.418934D-02 -0.810141D+00 -0.892035D-01 -0.226374D+00
      2  -0.209882D+00  0.394521D+00 -0.117807D+01  0.254202D+00 -0.248198D+00
      3  -0.928886D+01  0.868992D+01 -0.223371D+00  0.120950D+02 -0.165570D+02
                96            97            98            99           100 
      1  -0.990719D+00 -0.904426D+00  0.110788D+01 -0.272457D+00  0.600899D+00
      2   0.243324D+01 -0.176465D+01  0.158925D+01  0.115378D+00 -0.963016D+00
      3   0.510363D+00  0.292770D+00 -0.100040D+01 -0.179380D-01 -0.366397D+00
               101           102           103           104           105 
      1  -0.610788D+00  0.173440D+01 -0.364527D+00  0.174636D+01 -0.233796D+01
      2  -0.117647D+00 -0.297258D+00 -0.558375D-01 -0.640872D+00  0.688418D-02
      3   0.106801D+01 -0.611545D+00  0.197010D+01 -0.551463D+00  0.108858D+01
               106           107           108           109           110 
      1   0.237600D+01 -0.221073D+01  0.123830D+02 -0.253130D+01  0.123587D+01
      2  -0.265177D+01  0.553428D+00 -0.266040D+01  0.194332D+01  0.131533D+00
      3  -0.271145D+01  0.143645D+01 -0.318207D+01 -0.106132D+02  0.297877D+01
               111           112           113           114           115 
      1   0.306084D+01  0.137661D+01 -0.149547D+01 -0.211317D+01  0.253285D+01
      2  -0.109901D-01 -0.890585D-01  0.464968D+00 -0.495503D+00 -0.200773D+01
      3   0.249632D+01  0.650963D+01 -0.433076D+01 -0.141293D+01  0.577231D+01
               116           117           118           119           120 
      1  -0.936280D+00 -0.166065D+01  0.796729D-01  0.313788D+00  0.640735D-02
      2  -0.478796D+00 -0.356176D+00 -0.375328D+01  0.592509D+00  0.343332D+01
      3  -0.153200D+01 -0.189419D+01 -0.189353D+01 -0.155940D+01 -0.485908D+00
               121           122           123           124           125 
      1  -0.491287D+00 -0.124735D+01 -0.101244D+01  0.742062D+00  0.428827D+01
      2   0.794950D+00 -0.342549D+01  0.826555D+01  0.341905D+01  0.721383D+01
      3  -0.632584D+00 -0.129815D+01  0.355653D+01  0.226127D+00  0.611230D+01
               126 
      1   0.627149D+00
      2  -0.265684D+02
      3  -0.739937D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.465783D+02  0.875315D+01  0.560038D+01  0.186809D+02  0.129655D+02
      2   0.234829D+02 -0.428128D+01 -0.415073D+01 -0.909266D+01 -0.143606D+02
      3   0.230954D+02 -0.447187D+01 -0.144965D+01 -0.958823D+01  0.139510D+01
      4   0.462226D+01 -0.900066D+01 -0.177677D+01  0.844945D+01 -0.336041D+01
      5   0.541975D+01 -0.187458D+01 -0.544405D+01  0.125152D+00 -0.147013D+00
      6   0.530839D+01  0.176939D+01 -0.696357D-01 -0.358537D+00  0.312905D+01
                 6             7             8             9            10 
      1  -0.214290D+01  0.138327D+02 -0.156367D+01  0.122864D+02  0.102099D+03
      2   0.187805D+01 -0.854010D+01  0.243399D+01  0.287334D+01 -0.515487D+02
      3   0.264841D+00 -0.529258D+01 -0.870320D+00 -0.151598D+02 -0.505502D+02
      4   0.614250D+00  0.925251D+00  0.498273D+01  0.516931D+00 -0.505244D+01
      5   0.130501D+01  0.243567D+01 -0.399593D+00 -0.477916D+01 -0.768108D+00
      6   0.280701D+01  0.624005D+00  0.663110D+00 -0.466684D+01 -0.305762D+00
                11            12            13            14            15 
      1  -0.120541D+02 -0.141462D+01 -0.226312D+02  0.389662D+01 -0.316576D+01
      2   0.769107D+01 -0.145705D+00  0.166240D+02  0.153394D+02 -0.146929D+00
      3   0.436299D+01  0.156033D+01  0.600724D+01 -0.192360D+02  0.331269D+01
      4   0.295992D+02  0.292633D+01  0.326082D+02  0.112731D+01  0.391848D+01
      5   0.297633D+01  0.177403D+02  0.118679D+01  0.412599D+01 -0.138522D+02
      6   0.480728D-01  0.114354D+01  0.891932D+00  0.268085D+01  0.105836D+02
                16            17            18            19            20 
      1  -0.106696D+01 -0.248075D+01  0.601180D+01 -0.282040D+01  0.154279D+01
      2  -0.295629D+01 -0.254990D+01 -0.849321D+01  0.498281D+01 -0.622222D+00
      3   0.402325D+01  0.503065D+01  0.248141D+01 -0.216241D+01 -0.920563D+00
      4   0.232149D+01  0.666337D+01 -0.138222D+02  0.574951D+01  0.537910D+01
      5   0.253196D+02 -0.134196D+02  0.381942D+02  0.144169D+01 -0.578952D-01
      6   0.562000D+00  0.138284D+02  0.972716D+01 -0.140791D+01 -0.113243D+01
                21            22            23            24            25 
      1  -0.843084D+00 -0.879391D+01  0.722229D+00 -0.146825D+01 -0.956504D+01
      2  -0.712607D+00  0.406408D+01 -0.468134D+01  0.208402D+00  0.401104D+01
      3   0.155569D+01  0.472983D+01  0.395911D+01  0.125985D+01  0.555400D+01
      4   0.364136D+00 -0.707233D+01 -0.884507D+01 -0.570995D+00  0.252147D+01
      5   0.182819D+01  0.113553D+01  0.210740D+00 -0.351914D+01 -0.228412D+00
      6   0.521298D+00 -0.209593D+01  0.545251D+00 -0.223994D+01 -0.251177D+00
                26            27            28            29            30 
      1  -0.802408D+00  0.676111D+01  0.140961D+02 -0.705912D+01  0.133464D+01
      2   0.331096D+01  0.851581D+01 -0.121229D+02  0.104340D+02  0.967383D+00
      3  -0.250855D+01 -0.152769D+02 -0.197321D+01 -0.337487D+01 -0.230202D+01
      4  -0.736934D+00 -0.869369D+00  0.575886D+01 -0.313399D+01 -0.261405D+01
      5  -0.114276D+00 -0.183083D+01  0.701554D+00 -0.724059D+00  0.467398D+01
      6   0.106591D+01 -0.163043D+01 -0.535847D+01  0.124191D+01  0.727595D+01
                31            32            33            34            35 
      1  -0.241764D+01 -0.153238D+02  0.864615D+00 -0.100915D+01 -0.153053D+01
      2   0.769654D+01  0.249008D+02 -0.291790D+01  0.241241D+01 -0.232735D+01
      3  -0.527890D+01 -0.957704D+01  0.205328D+01 -0.140325D+01  0.385788D+01
      4   0.278798D+01  0.127009D+02  0.869795D+00 -0.380170D+01  0.864320D+00
      5  -0.770294D+00  0.255786D+00  0.235479D+01  0.412588D+01  0.233182D+01
      6   0.268970D+01 -0.359128D+01  0.235047D+01  0.763051D+01 -0.105682D+01
                36            37            38            39            40 
      1   0.409350D+01 -0.890656D+01 -0.110872D+02 -0.552178D+00  0.162503D+01
      2  -0.154864D+01  0.309855D+01  0.102325D+02 -0.111915D+01  0.333725D+01
      3  -0.254486D+01  0.580801D+01  0.854641D+00  0.167133D+01 -0.496228D+01
      4   0.610771D+01 -0.686239D+01 -0.138115D+02 -0.105643D+00 -0.204590D+02
      5   0.190649D+01 -0.385109D+00  0.354026D+00 -0.795747D+01  0.127359D+01
      6   0.141200D+02  0.712792D+00 -0.713349D-02 -0.121185D+01 -0.831036D+00
                41            42            43            44            45 
      1   0.874984D+01 -0.186596D+00  0.246957D+01  0.278459D+01 -0.438382D+01
      2  -0.197824D+02  0.294227D+00 -0.272953D+01 -0.197081D+01 -0.623711D+01
      3   0.110325D+02 -0.107631D+00  0.259959D+00 -0.813778D+00  0.106209D+02
      4   0.291726D+02  0.600284D+00 -0.791432D+00  0.256078D+01  0.273115D+01
      5  -0.425717D+00  0.294122D+01  0.250069D+01  0.209691D+01  0.340877D+01
      6   0.147505D+01 -0.131454D+02  0.232188D+00  0.300783D+01 -0.725877D+00
                46            47            48            49            50 
      1   0.126793D+02 -0.630640D+01 -0.205114D+00 -0.120461D+02 -0.236633D+02
      2  -0.238741D+01 -0.244112D+01  0.470059D+00 -0.133369D+01  0.435772D+02
      3  -0.102919D+02  0.874752D+01 -0.264945D+00  0.133798D+02 -0.199139D+02
      4  -0.194326D+02  0.243588D+02  0.744482D-01  0.256013D+02 -0.560339D+02
      5   0.405483D+00 -0.410025D+00  0.852662D+01 -0.141095D+01  0.895700D+00
      6  -0.478727D+00  0.282364D+00 -0.379567D+01  0.989633D+00 -0.128715D+01
                51            52            53            54            55 
      1   0.462956D+00 -0.625990D+00 -0.116242D+00 -0.445747D+01  0.546613D+02
      2  -0.735613D-01  0.963082D+00  0.723544D+00  0.305557D+01 -0.320045D+02
      3  -0.389394D+00 -0.337091D+00 -0.607302D+00  0.140190D+01 -0.226567D+02
      4  -0.154709D+00  0.402663D+00 -0.129587D+01 -0.130719D+02  0.206135D+02
      5  -0.110620D+02  0.972668D+01 -0.132092D+02 -0.103488D+01 -0.207079D+00
      6   0.172462D+02 -0.413545D+01  0.142483D+02  0.485191D+00 -0.350264D+00
                56            57            58            59            60 
      1   0.884532D+01 -0.980100D-01 -0.589620D+01  0.120757D+02  0.496591D+00
      2  -0.234116D+01  0.337386D+00  0.681230D+01 -0.439335D+01 -0.299077D+00
      3  -0.650416D+01 -0.239376D+00 -0.916103D+00 -0.768235D+01 -0.197514D+00
      4   0.211377D+02 -0.436958D+00  0.187838D+02  0.332160D+01 -0.101081D+01
      5   0.114432D+00  0.164817D+02  0.276654D+00 -0.811335D+00  0.387276D+01
      6  -0.343187D+00  0.450827D+01 -0.812697D+00 -0.832449D+00  0.719401D+01
                61            62            63            64            65 
      1  -0.115312D+01 -0.704614D+00  0.638208D+01 -0.419471D-01 -0.678809D+00
      2   0.117687D+01 -0.153188D+00 -0.841653D+01 -0.336085D+01  0.284179D+00
      3  -0.237507D-01  0.857803D+00  0.203445D+01  0.340280D+01  0.394630D+00
      4  -0.322336D+00 -0.147589D+01  0.579555D+01 -0.592717D+00  0.240926D+00
      5   0.160432D+02  0.677749D+01 -0.275553D+01 -0.730918D+00  0.722023D-01
      6   0.199309D+01  0.529314D+01 -0.515941D+00  0.639977D+00  0.157602D+00
                66            67            68            69            70 
      1   0.435482D+00 -0.519805D-02 -0.404426D+01  0.228231D+00  0.213710D+01
      2   0.919618D+00 -0.753299D+00  0.660706D+00  0.953305D+00  0.786559D+00
      3  -0.135510D+01  0.758497D+00  0.338355D+01 -0.118154D+01 -0.292366D+01
      4   0.258435D+00  0.223982D+01  0.849861D+00  0.463970D+00 -0.923107D+00
      5   0.424868D+01 -0.284977D+00  0.235847D+00  0.303009D+00  0.401250D+01
      6  -0.415565D+00  0.138293D+00 -0.306751D+00  0.566625D+01 -0.266268D+00
                71            72            73            74            75 
      1  -0.110846D+01 -0.172487D+02  0.283970D+01 -0.815904D+00  0.226299D+01
      2   0.988191D+00 -0.125381D+02 -0.445305D+01  0.183926D+00  0.318375D+00
      3   0.120269D+00  0.297868D+02  0.161335D+01  0.631978D+00 -0.258137D+01
      4   0.838209D+00  0.527522D+00 -0.741163D+00  0.167165D+01  0.133676D+01
      5   0.632572D-01  0.189702D+01 -0.613700D+00  0.732402D+00  0.573187D+01
      6   0.373083D+01  0.265022D+01  0.545679D+00 -0.566815D+00 -0.324204D+00
                76            77            78            79            80 
      1  -0.287283D+01 -0.514538D+01 -0.803637D-02  0.627047D+01 -0.243099D+01
      2   0.130088D+01  0.226152D+01  0.118135D+01 -0.101441D+01  0.467355D+00
      3   0.157195D+01  0.288387D+01 -0.117331D+01 -0.525606D+01  0.196364D+01
      4   0.255312D+00  0.454037D+00  0.164029D+01  0.197290D+01  0.130369D+01
      5   0.618326D+00  0.173579D+01 -0.327521D+00  0.217844D+01  0.139879D+01
      6  -0.561228D+00  0.113602D+01  0.540743D+01 -0.108125D+01  0.532438D+01
                81            82            83            84            85 
      1  -0.235913D+02  0.211409D+01  0.165803D+01 -0.884083D+00  0.902890D+01
      2  -0.873386D+01  0.169792D+01 -0.177927D+01  0.117331D+01 -0.804454D+01
      3   0.323251D+02 -0.381200D+01  0.121242D+00 -0.289228D+00 -0.984358D+00
      4   0.152149D+00 -0.531326D+00  0.563297D+01 -0.893437D-01  0.243695D+01
      5   0.117279D+02 -0.401052D+00  0.145777D+00  0.173675D+01 -0.276237D+00
      6   0.960617D+01 -0.645246D+00 -0.674098D-01 -0.462504D+00  0.547867D-01
                86            87            88            89            90 
      1  -0.203690D+02 -0.170550D+00 -0.410959D+01  0.281481D+01 -0.465927D+01
      2   0.288088D+02 -0.116074D+01  0.303688D+01 -0.372187D+01  0.241819D+01
      3  -0.843982D+01  0.133129D+01  0.107271D+01  0.907064D+00  0.224107D+01
      4   0.750403D+01 -0.262038D+00  0.290047D+00 -0.198746D+01  0.510463D+00
      5   0.508674D+00  0.109978D+01  0.958555D+00  0.783564D+00  0.247895D-01
      6   0.550623D+00  0.404825D+01 -0.156195D+01  0.506893D+01 -0.264130D+00
                91            92            93            94            95 
      1  -0.132611D+02  0.434543D+01 -0.162939D+00  0.163414D+02 -0.624956D+01
      2   0.105076D+02 -0.133817D+01  0.309285D+00 -0.854881D+01  0.971747D+01
      3   0.275349D+01 -0.300726D+01 -0.146346D+00 -0.779262D+01 -0.346790D+01
      4   0.217706D+01 -0.119144D+01  0.199235D+00  0.739922D+01  0.190418D+02
      5   0.308846D+00 -0.234784D+00 -0.133841D+01 -0.246038D+00  0.528242D+00
      6   0.593814D-02  0.650377D-01  0.149695D+01  0.396583D+00  0.293250D+00
                96            97            98            99           100 
      1  -0.103631D+00  0.717066D+00 -0.384454D+00 -0.532332D+00 -0.179640D+01
      2   0.626427D-01 -0.457319D+00  0.377909D+00  0.439855D-01  0.142728D+01
      3   0.409885D-01 -0.259747D+00  0.654476D-02  0.488347D+00  0.369120D+00
      4  -0.308905D-01  0.117625D+00  0.648534D+00  0.247741D+01 -0.266411D+00
      5   0.430884D+01  0.292163D+01  0.219919D+01  0.230726D+00  0.722489D+00
      6   0.162890D+01  0.168108D+01  0.236022D+01  0.333617D+00 -0.143239D+01
               101           102           103           104           105 
      1   0.182665D+01 -0.211875D+01  0.177841D+00 -0.423179D+01  0.292440D+01
      2  -0.195280D+01  0.122787D+01 -0.382520D+00  0.432883D+01 -0.314588D+01
      3   0.126149D+00  0.890881D+00  0.204679D+00 -0.970431D-01  0.221480D+00
      4   0.264722D+01 -0.203055D+01  0.292012D+01 -0.136044D+01  0.926243D+00
      5  -0.113807D+01  0.207639D+01 -0.720114D-01  0.246066D+00 -0.710134D+00
      6   0.284588D+01 -0.328246D+01  0.161409D+01 -0.390618D+01  0.655621D+01
               106           107           108           109           110 
      1  -0.746183D+00  0.721272D+01 -0.121921D+02 -0.198360D+01  0.786458D+01
      2  -0.218974D+00 -0.529299D+01 -0.689178D+00  0.638195D+01 -0.127325D+02
      3   0.965157D+00 -0.191973D+01  0.128813D+02 -0.439835D+01  0.486793D+01
      4  -0.305330D+01  0.965906D+00 -0.196066D+01 -0.835872D+01  0.876820D+01
      5   0.206178D+01 -0.270465D-01 -0.370742D+00 -0.160576D+01  0.132260D+01
      6  -0.338972D+01  0.998507D+01 -0.218969D+02  0.518304D+01 -0.419357D+01
               111           112           113           114           115 
      1   0.110158D+01  0.527301D+01 -0.815438D+01 -0.218785D+01  0.233506D+01
      2  -0.258029D+01 -0.848967D+01  0.141485D+02  0.391852D+01 -0.309644D+01
      3   0.147870D+01  0.321666D+01 -0.599415D+01 -0.173066D+01  0.761372D+00
      4   0.321118D+01  0.852894D+01 -0.738753D+01 -0.253779D+01  0.466173D+01
      5   0.127584D+01  0.142763D+00 -0.131490D+01 -0.117434D+01  0.167939D+01
      6  -0.536736D+01 -0.344327D+01  0.502743D+01  0.450435D+01 -0.494231D+01
               116           117           118           119           120 
      1  -0.400839D+01 -0.441465D+01  0.656190D+01  0.383405D+01 -0.760461D+01
      2   0.511685D+01  0.303494D+01 -0.553304D+01 -0.167143D+01  0.455935D+01
      3  -0.110846D+01  0.137970D+01 -0.102886D+01 -0.216262D+01  0.304527D+01
      4  -0.345755D+01 -0.406337D+01  0.341796D+01  0.368808D+01 -0.104486D+01
      5  -0.201421D+01 -0.172397D+01 -0.664933D+01 -0.100601D+01  0.114819D+02
      6   0.684679D+01  0.472388D+01 -0.241704D+01 -0.997152D-01 -0.167548D-01
               121           122           123           124           125 
      1   0.320169D+01 -0.188599D+01  0.427521D+01 -0.791175D+01  0.213683D+01
      2  -0.252130D+01  0.789410D+00 -0.389272D+00  0.820038D+01  0.241574D+01
      3  -0.680384D+00  0.109658D+01 -0.388593D+01 -0.288627D+00 -0.455257D+01
      4   0.526742D+01  0.331660D+01 -0.682732D+01 -0.432129D+01 -0.987382D+01
      5  -0.169829D+01 -0.604387D+01  0.144600D+02  0.160116D+02  0.140343D+02
      6  -0.103357D+01 -0.464136D+01  0.845496D+01  0.340665D+01  0.562014D+01
               126 
      1  -0.476340D+01
      2  -0.139934D+02
      3   0.187568D+02
      4   0.149686D+02
      5  -0.472560D+02
      6  -0.116738D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x         -0.103347D+01     -0.262682D+01     -0.876214D+01
   y          0.111949D+01      0.284546D+01      0.949143D+01
   z          0.169205D+00      0.430077D+00      0.143458D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.830751D+02      0.123105D+02      0.136972D+02
   yx        -0.434969D+00     -0.644557D-01     -0.717166D-01
   yy         0.679882D+02      0.100748D+02      0.112097D+02
   zx        -0.254365D+01     -0.376930D+00     -0.419391D+00
   zy        -0.449004D+00     -0.665356D-01     -0.740308D-01
   zz         0.549928D+02      0.814910D+01      0.906709D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.755986D+02      0.112026D+02      0.124645D+02
   aniso      0.252024D+02      0.373461D+01      0.415531D+01
   xx         0.897472D+02      0.132992D+02      0.147973D+02
   yx         0.501402D+00      0.743001D-01      0.826700D-01
   yy         0.759863D+02      0.112600D+02      0.125284D+02
   zx        -0.236124D+01     -0.349900D+00     -0.389316D+00
   zy         0.272353D+00      0.403586D-01      0.449049D-01
   zz         0.610623D+02      0.904849D+01      0.100678D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.94000012         -0.81818126          0.13095906
    16         -2.91856911         -2.23876450          3.11824005
     6          0.82960830         -0.00081454          0.09270867
     7          1.54512374          1.90669198          1.96163149
     6          1.59214928          0.89978787         -2.57123089
     8          0.77326356         -0.02053867         -4.47577812
     8          3.30841147          2.75490551         -2.56162652
     1          2.00823038         -1.66367551          0.44095737
     1         -3.16168804          0.82732513         -0.10993913
     1         -2.32975345         -2.09711668         -1.42691867
     1          3.59376363          3.16168725         -0.77142242
     1          0.16655023          3.22802696          2.14655594
     1          1.78548520          1.11446523          3.68534920
     1         -1.72529440         -4.45698882          2.79677521

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.153296D+01      0.389638D+01      0.129969D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.648234D+02      0.960584D+01      0.106879D+02
   yx         0.104552D+02      0.154931D+01      0.172384D+01
   yy         0.658113D+02      0.975223D+01      0.108508D+02
   zx        -0.628525D+01     -0.931378D+00     -0.103630D+01
   zy        -0.461384D+01     -0.683701D+00     -0.760719D+00
   zz         0.754214D+02      0.111763D+02      0.124353D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.755986D+02      0.112026D+02      0.124645D+02
   aniso      0.252024D+02      0.373461D+01      0.415531D+01
   xx         0.725493D+02      0.107507D+02      0.119618D+02
   yx         0.115241D+02      0.170769D+01      0.190006D+01
   yy         0.722860D+02      0.107117D+02      0.119183D+02
   zx        -0.545730D+01     -0.808688D+00     -0.899786D+00
   zy        -0.433148D+01     -0.641860D+00     -0.714165D+00
   zz         0.819605D+02      0.121453D+02      0.135135D+02

 ----------------------------------------------------------------------
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 I take a simple view of life: keep your eyes open and get on with it.
 -- Laurence Olivier
 Job cpu time:       0 days  1 hours  2 minutes 55.4 seconds.
 Elapsed time:       0 days  0 hours  7 minutes 54.4 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 21:45:23 2021.
